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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 10:08:14 UTC

Update Date

2021-09-26 23:04:45 UTC

HMDB ID

HMDB0252279

Secondary Accession Numbers

None

Metabolite Identification

Common Name

(E)-1-[(2R)-2-(2-Hydroxyethyl)piperidin-1-yl]-3-(2-phenylpyrazolo[1,5-a]pyridin-3-yl)prop-2-en-1-one

Description

(E)-1-[(2R)-2-(2-Hydroxyethyl)piperidin-1-yl]-3-(2-phenylpyrazolo[1,5-a]pyridin-3-yl)prop-2-en-1-one belongs to the class of organic compounds known as phenylpyrazoles. Phenylpyrazoles are compounds containing a phenylpyrazole skeleton, which consists of a pyrazole bound to a phenyl group. Based on a literature review very few articles have been published on (E)-1-[(2R)-2-(2-Hydroxyethyl)piperidin-1-yl]-3-(2-phenylpyrazolo[1,5-a]pyridin-3-yl)prop-2-en-1-one. This compound has been identified in human blood as reported by (PMID: 31557052 ). (e)-1-[(2r)-2-(2-hydroxyethyl)piperidin-1-yl]-3-(2-phenylpyrazolo[1,5-a]pyridin-3-yl)prop-2-en-1-one is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically (E)-1-[(2R)-2-(2-Hydroxyethyl)piperidin-1-yl]-3-(2-phenylpyrazolo[1,5-a]pyridin-3-yl)prop-2-en-1-one is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI


  Mrv1652309112112082D          

 28 31  0  0  0  0            999 V2000
    2.8370    3.9911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0919    3.2065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5399    2.5934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7329    2.7649    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4780    3.5496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0300    4.1626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6710    3.7211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4161    4.5057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3909    4.6772    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1809    2.1518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3739    2.3234    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4358    1.3672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8838    0.7541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387   -0.0305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378   -1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233   -1.1104    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387   -1.3654    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1712   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5837   -1.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4087   -1.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8212   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4087    0.0165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5837    0.0165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  4 10  1  0  0  0  0
 10 11  2  0  0  0  0
 12 10  1  4  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 15 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 14 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 23 28  1  0  0  0  0
M  END

HMDB0252279
     RDKit          3D
(E)-1-[(2R)-2-(2-Hydroxyethyl)piperidin-1-yl]-3-(2-phenylpyrazolo[1,5-a]pyrid...
 53 56  0  0  0  0  0  0  0  0999 V2000
    0.9972    0.3500   -1.4146 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1523   -0.0091   -0.2336 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0865   -0.1605    0.5764 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2491    0.0698    0.0738 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5672    0.0022    0.6159 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7280    0.3642   -0.0923 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8351    0.8712   -1.4384 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0532    1.8961   -1.8660 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1908    2.3348   -3.1750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0886    1.7649   -4.0398 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8672    0.7301   -3.5809 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7541    0.2751   -2.2943 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7898    0.1592    0.6883 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4163   -0.3062    1.8476 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1551   -0.6518    2.9265 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5726   -1.1308    4.0682 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1936   -1.2419    4.0588 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4514   -0.8868    2.9540 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0615   -0.4117    1.8298 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4192   -0.2583    0.3086 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5205   -0.6751    1.6934 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9385   -1.0954    2.0360 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9505   -0.0748    1.6502 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5289    0.7682    0.4386 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6553   -0.1341   -0.4074 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5138    0.2658   -1.8255 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8768    0.3401   -2.4661 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7703    0.7029   -3.8250 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0669   -0.4624    1.5844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1892    0.3710   -1.0116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3215    2.4128   -1.2468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5818    3.1563   -3.5612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2028    2.1080   -5.0793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5981    0.2515   -4.2516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3717   -0.5487   -1.9234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2406   -0.5629    2.9298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1577   -1.4136    4.9469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7296   -1.6203    4.9593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4058   -0.9909    2.9886 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.8879   -1.5816    1.8465 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1148   -2.0776    1.5691 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9587   -1.1717    3.1625 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8693   -0.6270    1.3023 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2764    0.5911    2.4513 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8577    1.5564    0.8554 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4116    1.1640   -0.0468 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1725   -1.1391   -0.4050 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9310   -0.5300   -2.3381 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0436    1.2696   -1.9514 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5780    1.0072   -1.9733 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3306   -0.6849   -2.4772 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8089    1.6996   -3.8237 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
  6 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
  2 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 19  5  2  0
 25 20  1  0
 12  7  1  0
 19 14  1  0
  3 29  1  0
  4 30  1  0
  8 31  1  0
  9 32  1  0
 10 33  1  0
 11 34  1  0
 12 35  1  0
 15 36  1  0
 16 37  1  0
 17 38  1  0
 18 39  1  0
 21 40  1  0
 21 41  1  0
 22 42  1  0
 22 43  1  0
 23 44  1  0
 23 45  1  0
 24 46  1  0
 24 47  1  0
 25 48  1  0
 26 49  1  0
 26 50  1  0
 27 51  1  0
 27 52  1  0
 28 53  1  0
M  END


  Mrv1652309112112082D          

 28 31  0  0  0  0            999 V2000
    2.8370    3.9911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0919    3.2065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5399    2.5934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7329    2.7649    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4780    3.5496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0300    4.1626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6710    3.7211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4161    4.5057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3909    4.6772    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1809    2.1518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3739    2.3234    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4358    1.3672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8838    0.7541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387   -0.0305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378   -1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233   -1.1104    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387   -1.3654    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1712   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5837   -1.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4087   -1.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8212   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4087    0.0165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5837    0.0165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  4 10  1  0  0  0  0
 10 11  2  0  0  0  0
 12 10  1  4  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 15 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 14 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 23 28  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0252279

> <DATABASE_NAME>
hmdb

> <SMILES>
OCCC1CCCCN1C(=O)C=CC1=C2C=CC=CN2N=C1C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C23H25N3O2/c27-17-14-19-10-4-6-15-25(19)22(28)13-12-20-21-11-5-7-16-26(21)24-23(20)18-8-2-1-3-9-18/h1-3,5,7-9,11-13,16,19,27H,4,6,10,14-15,17H2

> <INCHI_KEY>
OPLOPFHUHFGKMJ-UHFFFAOYSA-N

> <FORMULA>
C23H25N3O2

> <MOLECULAR_WEIGHT>
375.472

> <EXACT_MASS>
375.194677057

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
53

> <JCHEM_AVERAGE_POLARIZABILITY>
42.0793172938621

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-[2-(2-hydroxyethyl)piperidin-1-yl]-3-{2-phenylpyrazolo[1,5-a]pyridin-3-yl}prop-2-en-1-one

> <ALOGPS_LOGP>
3.58

> <JCHEM_LOGP>
3.619499571000001

> <ALOGPS_LOGS>
-4.54

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.923278920296223

> <JCHEM_PKA_STRONGEST_BASIC>
2.108368470131458

> <JCHEM_POLAR_SURFACE_AREA>
57.84

> <JCHEM_REFRACTIVITY>
122.32950000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.09e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-[2-(2-hydroxyethyl)piperidin-1-yl]-3-{2-phenylpyrazolo[1,5-a]pyridin-3-yl}prop-2-en-1-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0252279
     RDKit          3D
(E)-1-[(2R)-2-(2-Hydroxyethyl)piperidin-1-yl]-3-(2-phenylpyrazolo[1,5-a]pyrid...
 53 56  0  0  0  0  0  0  0  0999 V2000
    0.9972    0.3500   -1.4146 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1523   -0.0091   -0.2336 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0865   -0.1605    0.5764 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2491    0.0698    0.0738 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5672    0.0022    0.6159 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7280    0.3642   -0.0923 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8351    0.8712   -1.4384 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0532    1.8961   -1.8660 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1908    2.3348   -3.1750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0886    1.7649   -4.0398 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8672    0.7301   -3.5809 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7541    0.2751   -2.2943 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7898    0.1592    0.6883 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4163   -0.3062    1.8476 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1551   -0.6518    2.9265 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5726   -1.1308    4.0682 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1936   -1.2419    4.0588 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4514   -0.8868    2.9540 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0615   -0.4117    1.8298 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4192   -0.2583    0.3086 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5205   -0.6751    1.6934 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9385   -1.0954    2.0360 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9505   -0.0748    1.6502 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5289    0.7682    0.4386 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6553   -0.1341   -0.4074 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5138    0.2658   -1.8255 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8768    0.3401   -2.4661 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7703    0.7029   -3.8250 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0669   -0.4624    1.5844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1892    0.3710   -1.0116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3215    2.4128   -1.2468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5818    3.1563   -3.5612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2028    2.1080   -5.0793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5981    0.2515   -4.2516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3717   -0.5487   -1.9234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2406   -0.5629    2.9298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1577   -1.4136    4.9469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7296   -1.6203    4.9593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4058   -0.9909    2.9886 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2276    0.1395    2.3862 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8879   -1.5816    1.8465 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1148   -2.0776    1.5691 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9587   -1.1717    3.1625 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8693   -0.6270    1.3023 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2764    0.5911    2.4513 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8577    1.5564    0.8554 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4116    1.1640   -0.0468 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1725   -1.1391   -0.4050 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9310   -0.5300   -2.3381 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0436    1.2696   -1.9514 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5780    1.0072   -1.9733 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3306   -0.6849   -2.4772 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8089    1.6996   -3.8237 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
  6 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
  2 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 19  5  2  0
 25 20  1  0
 12  7  1  0
 19 14  1  0
  3 29  1  0
  4 30  1  0
  8 31  1  0
  9 32  1  0
 10 33  1  0
 11 34  1  0
 12 35  1  0
 15 36  1  0
 16 37  1  0
 17 38  1  0
 18 39  1  0
 21 40  1  0
 21 41  1  0
 22 42  1  0
 22 43  1  0
 23 44  1  0
 23 45  1  0
 24 46  1  0
 24 47  1  0
 25 48  1  0
 26 49  1  0
 26 50  1  0
 27 51  1  0
 27 52  1  0
 28 53  1  0
M  END

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0       5.296   7.450   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.772   5.985   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.741   4.841   0.000  0.00  0.00           C+0
HETATM    4  N   UNK     0       3.235   5.161   0.000  0.00  0.00           N+0
HETATM    5  C   UNK     0       2.759   6.626   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.789   7.770   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.253   6.946   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.777   8.411   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      -0.730   8.731   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       2.204   4.017   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       0.698   4.337   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       2.680   2.552   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.650   1.408   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.126  -0.057   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       3.590  -0.533   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.924   0.237   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       6.258  -0.533   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       6.258  -2.073   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       4.924  -2.843   0.000  0.00  0.00           C+0
HETATM   20  N   UNK     0       3.590  -2.073   0.000  0.00  0.00           N+0
HETATM   21  N   UNK     0       2.126  -2.549   0.000  0.00  0.00           N+0
HETATM   22  C   UNK     0       1.220  -1.303   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -0.320  -1.303   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -1.090  -2.637   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -2.630  -2.637   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -3.400  -1.303   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -2.630   0.031   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -1.090   0.031   0.000  0.00  0.00           C+0
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5   10                                                  
CONECT    5    4    6    7                                                  
CONECT    6    5    1                                                       
CONECT    7    5    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8                                                            
CONECT   10    4   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   22                                                  
CONECT   15   14   16   20                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   15   21                                                  
CONECT   21   20   22                                                       
CONECT   22   21   14   23                                                  
CONECT   23   22   24   28                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   23                                                       
MASTER        0    0    0    0    0    0    0    0   28    0   62    0
END

COMPND    HMDB0252279
HETATM    1  O1  UNL     1       0.997   0.350  -1.415  1.00  0.00           O  
HETATM    2  C1  UNL     1       1.152  -0.009  -0.234  1.00  0.00           C  
HETATM    3  C2  UNL     1      -0.087  -0.161   0.576  1.00  0.00           C  
HETATM    4  C3  UNL     1      -1.249   0.070   0.074  1.00  0.00           C  
HETATM    5  C4  UNL     1      -2.567   0.002   0.616  1.00  0.00           C  
HETATM    6  C5  UNL     1      -3.728   0.364  -0.092  1.00  0.00           C  
HETATM    7  C6  UNL     1      -3.835   0.871  -1.438  1.00  0.00           C  
HETATM    8  C7  UNL     1      -3.053   1.896  -1.866  1.00  0.00           C  
HETATM    9  C8  UNL     1      -3.191   2.335  -3.175  1.00  0.00           C  
HETATM   10  C9  UNL     1      -4.089   1.765  -4.040  1.00  0.00           C  
HETATM   11  C10 UNL     1      -4.867   0.730  -3.581  1.00  0.00           C  
HETATM   12  C11 UNL     1      -4.754   0.275  -2.294  1.00  0.00           C  
HETATM   13  N1  UNL     1      -4.790   0.159   0.688  1.00  0.00           N  
HETATM   14  N2  UNL     1      -4.416  -0.306   1.848  1.00  0.00           N  
HETATM   15  C12 UNL     1      -5.155  -0.652   2.927  1.00  0.00           C  
HETATM   16  C13 UNL     1      -4.573  -1.131   4.068  1.00  0.00           C  
HETATM   17  C14 UNL     1      -3.194  -1.242   4.059  1.00  0.00           C  
HETATM   18  C15 UNL     1      -2.451  -0.887   2.954  1.00  0.00           C  
HETATM   19  C16 UNL     1      -3.062  -0.412   1.830  1.00  0.00           C  
HETATM   20  N3  UNL     1       2.419  -0.258   0.309  1.00  0.00           N  
HETATM   21  C17 UNL     1       2.520  -0.675   1.693  1.00  0.00           C  
HETATM   22  C18 UNL     1       3.938  -1.095   2.036  1.00  0.00           C  
HETATM   23  C19 UNL     1       4.951  -0.075   1.650  1.00  0.00           C  
HETATM   24  C20 UNL     1       4.529   0.768   0.439  1.00  0.00           C  
HETATM   25  C21 UNL     1       3.655  -0.134  -0.407  1.00  0.00           C  
HETATM   26  C22 UNL     1       3.514   0.266  -1.826  1.00  0.00           C  
HETATM   27  C23 UNL     1       4.877   0.340  -2.466  1.00  0.00           C  
HETATM   28  O2  UNL     1       4.770   0.703  -3.825  1.00  0.00           O  
HETATM   29  H1  UNL     1       0.067  -0.462   1.584  1.00  0.00           H  
HETATM   30  H2  UNL     1      -1.189   0.371  -1.012  1.00  0.00           H  
HETATM   31  H3  UNL     1      -2.322   2.413  -1.247  1.00  0.00           H  
HETATM   32  H4  UNL     1      -2.582   3.156  -3.561  1.00  0.00           H  
HETATM   33  H5  UNL     1      -4.203   2.108  -5.079  1.00  0.00           H  
HETATM   34  H6  UNL     1      -5.598   0.252  -4.252  1.00  0.00           H  
HETATM   35  H7  UNL     1      -5.372  -0.549  -1.923  1.00  0.00           H  
HETATM   36  H8  UNL     1      -6.241  -0.563   2.930  1.00  0.00           H  
HETATM   37  H9  UNL     1      -5.158  -1.414   4.947  1.00  0.00           H  
HETATM   38  H10 UNL     1      -2.730  -1.620   4.959  1.00  0.00           H  
HETATM   39  H11 UNL     1      -1.406  -0.991   2.989  1.00  0.00           H  
HETATM   40  H12 UNL     1       2.228   0.139   2.386  1.00  0.00           H  
HETATM   41  H13 UNL     1       1.888  -1.582   1.846  1.00  0.00           H  
HETATM   42  H14 UNL     1       4.115  -2.078   1.569  1.00  0.00           H  
HETATM   43  H15 UNL     1       3.959  -1.172   3.162  1.00  0.00           H  
HETATM   44  H16 UNL     1       5.869  -0.627   1.302  1.00  0.00           H  
HETATM   45  H17 UNL     1       5.276   0.591   2.451  1.00  0.00           H  
HETATM   46  H18 UNL     1       3.858   1.556   0.855  1.00  0.00           H  
HETATM   47  H19 UNL     1       5.412   1.164  -0.047  1.00  0.00           H  
HETATM   48  H20 UNL     1       4.172  -1.139  -0.405  1.00  0.00           H  
HETATM   49  H21 UNL     1       2.931  -0.530  -2.338  1.00  0.00           H  
HETATM   50  H22 UNL     1       3.044   1.270  -1.951  1.00  0.00           H  
HETATM   51  H23 UNL     1       5.578   1.007  -1.973  1.00  0.00           H  
HETATM   52  H24 UNL     1       5.331  -0.685  -2.477  1.00  0.00           H  
HETATM   53  H25 UNL     1       4.809   1.700  -3.824  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3   20
CONECT    3    4    4   29
CONECT    4    5   30
CONECT    5    6   19   19
CONECT    6    7   13   13
CONECT    7    8    8   12
CONECT    8    9   31
CONECT    9   10   10   32
CONECT   10   11   33
CONECT   11   12   12   34
CONECT   12   35
CONECT   13   14
CONECT   14   15   19
CONECT   15   16   16   36
CONECT   16   17   37
CONECT   17   18   18   38
CONECT   18   19   39
CONECT   20   21   25
CONECT   21   22   40   41
CONECT   22   23   42   43
CONECT   23   24   44   45
CONECT   24   25   46   47
CONECT   25   26   48
CONECT   26   27   49   50
CONECT   27   28   51   52
CONECT   28   53
END

HMDB0252279
     RDKit          3D
(E)-1-[(2R)-2-(2-Hydroxyethyl)piperidin-1-yl]-3-(2-phenylpyrazolo[1,5-a]pyrid...
 53 56  0  0  0  0  0  0  0  0999 V2000
    0.9972    0.3500   -1.4146 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1523   -0.0091   -0.2336 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0865   -0.1605    0.5764 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2491    0.0698    0.0738 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5672    0.0022    0.6159 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7280    0.3642   -0.0923 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8351    0.8712   -1.4384 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0532    1.8961   -1.8660 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1908    2.3348   -3.1750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0886    1.7649   -4.0398 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8672    0.7301   -3.5809 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7541    0.2751   -2.2943 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7898    0.1592    0.6883 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4163   -0.3062    1.8476 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1551   -0.6518    2.9265 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5726   -1.1308    4.0682 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1936   -1.2419    4.0588 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4514   -0.8868    2.9540 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0615   -0.4117    1.8298 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4192   -0.2583    0.3086 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5205   -0.6751    1.6934 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9385   -1.0954    2.0360 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9505   -0.0748    1.6502 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5289    0.7682    0.4386 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6553   -0.1341   -0.4074 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5138    0.2658   -1.8255 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8768    0.3401   -2.4661 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7703    0.7029   -3.8250 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0669   -0.4624    1.5844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1892    0.3710   -1.0116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3215    2.4128   -1.2468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5818    3.1563   -3.5612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2028    2.1080   -5.0793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5981    0.2515   -4.2516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3717   -0.5487   -1.9234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2406   -0.5629    2.9298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1577   -1.4136    4.9469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7296   -1.6203    4.9593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4058   -0.9909    2.9886 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2276    0.1395    2.3862 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8879   -1.5816    1.8465 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1148   -2.0776    1.5691 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9587   -1.1717    3.1625 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8693   -0.6270    1.3023 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2764    0.5911    2.4513 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8577    1.5564    0.8554 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4116    1.1640   -0.0468 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1725   -1.1391   -0.4050 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9310   -0.5300   -2.3381 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0436    1.2696   -1.9514 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5780    1.0072   -1.9733 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3306   -0.6849   -2.4772 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8089    1.6996   -3.8237 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
  6 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
  2 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 19  5  2  0
 25 20  1  0
 12  7  1  0
 19 14  1  0
  3 29  1  0
  4 30  1  0
  8 31  1  0
  9 32  1  0
 10 33  1  0
 11 34  1  0
 12 35  1  0
 15 36  1  0
 16 37  1  0
 17 38  1  0
 18 39  1  0
 21 40  1  0
 21 41  1  0
 22 42  1  0
 22 43  1  0
 23 44  1  0
 23 45  1  0
 24 46  1  0
 24 47  1  0
 25 48  1  0
 26 49  1  0
 26 50  1  0
 27 51  1  0
 27 52  1  0
 28 53  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
(+)-(R)-(1-(e)-3-(2-Phenylpyrazolo(1,5-a)pyridin-3-yl)acryl)-2-piperidine ethanol	HMDB

Chemical Formula

C₂₃H₂₅N₃O₂

Average Molecular Weight

375.472

Monoisotopic Molecular Weight

375.194677057

IUPAC Name

1-[2-(2-hydroxyethyl)piperidin-1-yl]-3-{2-phenylpyrazolo[1,5-a]pyridin-3-yl}prop-2-en-1-one

Traditional Name

1-[2-(2-hydroxyethyl)piperidin-1-yl]-3-{2-phenylpyrazolo[1,5-a]pyridin-3-yl}prop-2-en-1-one

CAS Registry Number

Not Available

SMILES

OCCC1CCCCN1C(=O)C=CC1=C2C=CC=CN2N=C1C1=CC=CC=C1

InChI Identifier

InChI=1S/C23H25N3O2/c27-17-14-19-10-4-6-15-25(19)22(28)13-12-20-21-11-5-7-16-26(21)24-23(20)18-8-2-1-3-9-18/h1-3,5,7-9,11-13,16,19,27H,4,6,10,14-15,17H2

InChI Key

OPLOPFHUHFGKMJ-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenylpyrazoles. Phenylpyrazoles are compounds containing a phenylpyrazole skeleton, which consists of a pyrazole bound to a phenyl group.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Azoles

Sub Class

Pyrazoles

Direct Parent

Phenylpyrazoles

Alternative Parents

Substituents

Phenylpyrazole
N-acyl-piperidine
Pyrazolopyridine
Monocyclic benzene moiety
Piperidine
Benzenoid
Pyridine
Heteroaromatic compound
Tertiary carboxylic acid amide
Carboxamide group
Carboxylic acid derivative
Azacycle
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Organic oxide
Alcohol
Organic oxygen compound
Carbonyl group
Organic nitrogen compound
Primary alcohol
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	3.58	ALOGPS
logP	3.62	ChemAxon
logS	-4.5	ALOGPS
pKa (Strongest Acidic)	15.92	ChemAxon
pKa (Strongest Basic)	2.11	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	57.84 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	122.33 m³·mol⁻¹	ChemAxon
Polarizability	42.08 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	188.075	30932474
DeepCCS	[M-H]-	185.672	30932474
DeepCCS	[M-2H]-	220.489	30932474
DeepCCS	[M+Na]+	196.78	30932474

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Predicted by Siyang on May 30, 2022	13.2936 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	1.68 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	2630.0 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	249.2 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	210.7 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	187.2 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	238.8 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	504.3 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	466.0 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	105.9 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	1259.5 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	464.7 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	1425.8 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	374.4 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	357.9 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	278.9 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	208.3 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	7.8 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
(E)-1-[(2R)-2-(2-Hydroxyethyl)piperidin-1-yl]-3-(2-phenylpyrazolo[1,5-a]pyridin-3-yl)prop-2-en-1-one	OCCC1CCCCN1C(=O)C=CC1=C2C=CC=CN2N=C1C1=CC=CC=C1	4529.6	Standard polar	33892256
(E)-1-[(2R)-2-(2-Hydroxyethyl)piperidin-1-yl]-3-(2-phenylpyrazolo[1,5-a]pyridin-3-yl)prop-2-en-1-one	OCCC1CCCCN1C(=O)C=CC1=C2C=CC=CN2N=C1C1=CC=CC=C1	3440.5	Standard non polar	33892256
(E)-1-[(2R)-2-(2-Hydroxyethyl)piperidin-1-yl]-3-(2-phenylpyrazolo[1,5-a]pyridin-3-yl)prop-2-en-1-one	OCCC1CCCCN1C(=O)C=CC1=C2C=CC=CN2N=C1C1=CC=CC=C1	3772.8	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - (E)-1-[(2R)-2-(2-Hydroxyethyl)piperidin-1-yl]-3-(2-phenylpyrazolo[1,5-a]pyridin-3-yl)prop-2-en-1-one GC-MS (Non-derivatized) - 70eV, Positive	splash10-054k-8295000000-9fd4a536cd6893bbfa1b	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (E)-1-[(2R)-2-(2-Hydroxyethyl)piperidin-1-yl]-3-(2-phenylpyrazolo[1,5-a]pyridin-3-yl)prop-2-en-1-one GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (E)-1-[(2R)-2-(2-Hydroxyethyl)piperidin-1-yl]-3-(2-phenylpyrazolo[1,5-a]pyridin-3-yl)prop-2-en-1-one GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (E)-1-[(2R)-2-(2-Hydroxyethyl)piperidin-1-yl]-3-(2-phenylpyrazolo[1,5-a]pyridin-3-yl)prop-2-en-1-one GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (E)-1-[(2R)-2-(2-Hydroxyethyl)piperidin-1-yl]-3-(2-phenylpyrazolo[1,5-a]pyridin-3-yl)prop-2-en-1-one 10V, Positive-QTOF	splash10-004i-0019000000-2f63ea824467d3c71f6d	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (E)-1-[(2R)-2-(2-Hydroxyethyl)piperidin-1-yl]-3-(2-phenylpyrazolo[1,5-a]pyridin-3-yl)prop-2-en-1-one 20V, Positive-QTOF	splash10-0002-0049000000-94d1297d0849353cd89c	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (E)-1-[(2R)-2-(2-Hydroxyethyl)piperidin-1-yl]-3-(2-phenylpyrazolo[1,5-a]pyridin-3-yl)prop-2-en-1-one 40V, Positive-QTOF	splash10-00r2-1394000000-a8cdc173322a738fd894	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (E)-1-[(2R)-2-(2-Hydroxyethyl)piperidin-1-yl]-3-(2-phenylpyrazolo[1,5-a]pyridin-3-yl)prop-2-en-1-one 10V, Negative-QTOF	splash10-00di-0009000000-ad2a156113ba7bd8bef7	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (E)-1-[(2R)-2-(2-Hydroxyethyl)piperidin-1-yl]-3-(2-phenylpyrazolo[1,5-a]pyridin-3-yl)prop-2-en-1-one 20V, Negative-QTOF	splash10-006y-1119000000-a4d24d02966910ce1ff1	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (E)-1-[(2R)-2-(2-Hydroxyethyl)piperidin-1-yl]-3-(2-phenylpyrazolo[1,5-a]pyridin-3-yl)prop-2-en-1-one 40V, Negative-QTOF	splash10-00mo-7955000000-fd6a8a5a0e37326be308	2021-10-12	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

54162572

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]

Showing metabocard for (E)-1-[(2R)-2-(2-Hydroxyethyl)piperidin-1-yl]-3-(2-phenylpyrazolo[1,5-a]pyridin-3-yl)prop-2-en-1-one (HMDB0252279)

MOL for HMDB0252279 ((E)-1-[(2R)-2-(2-Hydroxyethyl)piperidin-1-yl]-3-(2-phenylpyrazolo[1,5-a]pyridin-3-yl)prop-2-en-1-one)

3D MOL for HMDB0252279 ((E)-1-[(2R)-2-(2-Hydroxyethyl)piperidin-1-yl]-3-(2-phenylpyrazolo[1,5-a]pyridin-3-yl)prop-2-en-1-one)

3D SDF for HMDB0252279 ((E)-1-[(2R)-2-(2-Hydroxyethyl)piperidin-1-yl]-3-(2-phenylpyrazolo[1,5-a]pyridin-3-yl)prop-2-en-1-one)

3D-SDF for HMDB0252279 ((E)-1-[(2R)-2-(2-Hydroxyethyl)piperidin-1-yl]-3-(2-phenylpyrazolo[1,5-a]pyridin-3-yl)prop-2-en-1-one)

PDB for HMDB0252279 ((E)-1-[(2R)-2-(2-Hydroxyethyl)piperidin-1-yl]-3-(2-phenylpyrazolo[1,5-a]pyridin-3-yl)prop-2-en-1-one)

3D PDB for HMDB0252279 ((E)-1-[(2R)-2-(2-Hydroxyethyl)piperidin-1-yl]-3-(2-phenylpyrazolo[1,5-a]pyridin-3-yl)prop-2-en-1-one)

SMILES for HMDB0252279 ((E)-1-[(2R)-2-(2-Hydroxyethyl)piperidin-1-yl]-3-(2-phenylpyrazolo[1,5-a]pyridin-3-yl)prop-2-en-1-one)

INCHI for HMDB0252279 ((E)-1-[(2R)-2-(2-Hydroxyethyl)piperidin-1-yl]-3-(2-phenylpyrazolo[1,5-a]pyridin-3-yl)prop-2-en-1-one)

Structure for HMDB0252279 ((E)-1-[(2R)-2-(2-Hydroxyethyl)piperidin-1-yl]-3-(2-phenylpyrazolo[1,5-a]pyridin-3-yl)prop-2-en-1-one)

3D Structure for HMDB0252279 ((E)-1-[(2R)-2-(2-Hydroxyethyl)piperidin-1-yl]-3-(2-phenylpyrazolo[1,5-a]pyridin-3-yl)prop-2-en-1-one)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra