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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 00:39:54 UTC

Update Date

2021-09-26 22:57:26 UTC

HMDB ID

HMDB0247640

Secondary Accession Numbers

None

Metabolite Identification

Common Name

3-(6-Methylpyridin-2-yl)-N-phenyl-4-(quinolin-4-yl)-1H-pyrazole-1-carbothioamide

Description

3-(6-Methylpyridin-2-yl)-N-phenyl-4-(quinolin-4-yl)-1H-pyrazole-1-carbothioamide belongs to the class of organic compounds known as quinolines and derivatives. Quinolines and derivatives are compounds containing a quinoline moiety, which consists of a benzene ring fused to a pyrimidine ring to form benzo[b]azabenzene. Based on a literature review very few articles have been published on 3-(6-Methylpyridin-2-yl)-N-phenyl-4-(quinolin-4-yl)-1H-pyrazole-1-carbothioamide. This compound has been identified in human blood as reported by (PMID: 31557052 ). 3-(6-methylpyridin-2-yl)-n-phenyl-4-(quinolin-4-yl)-1h-pyrazole-1-carbothioamide is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 3-(6-Methylpyridin-2-yl)-N-phenyl-4-(quinolin-4-yl)-1H-pyrazole-1-carbothioamide 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


  Mrv1652309112102402D          

 31 35  0  0  0  0            999 V2000
   -2.0339   -3.5541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4208   -3.0021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5924   -2.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9793   -1.6431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1946   -1.8980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0231   -2.7050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6362   -3.2570    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7615   -2.9599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0164   -3.7445    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8414   -3.7445    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0964   -2.9599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3264   -4.4120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9908   -5.1657    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.1468   -4.3257    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4824   -3.5721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9975   -2.9046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3330   -2.1510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1535   -2.0647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6384   -2.7322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3029   -3.4858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
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  8 12  1  0  0  0  0
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 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
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 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 13 22  1  0  0  0  0
 17 22  1  0  0  0  0
 10 23  1  0  0  0  0
 23 24  2  0  0  0  0
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 25 26  1  0  0  0  0
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 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 26 31  1  0  0  0  0
M  END

HMDB0247640
     RDKit          3D
3-(6-Methylpyridin-2-yl)-N-phenyl-4-(quinolin-4-yl)-1H-pyrazole-1-carbothioamide
 50 54  0  0  0  0  0  0  0  0999 V2000
   -2.2164    5.9612   -0.4798 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1955    4.6063    0.1746 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0730    4.3417    1.2120 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0844    3.1117    1.8375 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1876    2.1601    1.3870 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2996    2.4167    0.3428 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3585    1.4050   -0.1241 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9781    1.4015   -0.1262 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4634    0.3030   -0.6335 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8491   -0.1029   -0.8217 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7014    0.6482   -1.9904 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.4325   -1.0776   -0.0188 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7319   -1.6235   -0.0286 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1713   -2.2450    1.1580 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4101   -2.8214    1.2379 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2272   -2.7778    0.1137 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8133   -2.1775   -1.0462 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5458   -1.5906   -1.1211 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4435   -0.4879   -0.9982 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7399    0.1859   -0.6866 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0858   -0.3043   -0.9122 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9394    0.3530   -1.7646 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2176   -0.0846   -1.9980 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6676   -1.1773   -1.3917 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8918   -1.8607   -0.5539 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3878   -2.9857    0.0559 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5591   -3.6790    0.9239 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2747   -3.2616    1.1750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7656   -2.1218    0.5599 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6021   -1.4377   -0.3048 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3630    3.6449   -0.2046 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0489    6.0749   -1.1753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2502    6.1011   -1.0402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1997    6.7253    0.3277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7424    5.1417    1.5033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7739    2.9211    2.6439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1562    1.1704    1.8486 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7765   -1.4885    0.7360 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5426   -2.2858    2.0440 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7772   -3.3056    2.1318 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2009   -3.2393    0.2020 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4344   -2.1358   -1.9247 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2523   -1.1437   -2.0497 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5228   -1.4674   -1.4502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5929    1.2346   -2.2612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8877    0.4455   -2.6776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3783   -3.3534   -0.1042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9436   -4.5532    1.3978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6277   -3.8039    1.8536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7633   -1.7603    0.7297 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
  9 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
  6 31  2  0
 31  2  1  0
 20  7  1  0
 30 21  1  0
 18 13  1  0
 30 25  1  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
  3 35  1  0
  4 36  1  0
  5 37  1  0
 12 38  1  0
 14 39  1  0
 15 40  1  0
 16 41  1  0
 17 42  1  0
 18 43  1  0
 19 44  1  0
 22 45  1  0
 23 46  1  0
 26 47  1  0
 27 48  1  0
 28 49  1  0
 29 50  1  0
M  END


  Mrv1652309112102402D          

 31 35  0  0  0  0            999 V2000
   -2.0339   -3.5541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4208   -3.0021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5924   -2.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9793   -1.6431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1946   -1.8980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0231   -2.7050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6362   -3.2570    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7615   -2.9599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0164   -3.7445    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8414   -3.7445    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0964   -2.9599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3264   -4.4120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9908   -5.1657    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.1468   -4.3257    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4824   -3.5721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9975   -2.9046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3330   -2.1510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1535   -2.0647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6384   -2.7322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3029   -3.4858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  2  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
  8 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
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 15 16  2  0  0  0  0
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 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 13 22  1  0  0  0  0
 17 22  1  0  0  0  0
 10 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 26 31  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0247640

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1=CC=CC(=N1)C1=NN(C=C1C1=CC=NC2=CC=CC=C12)C(=S)NC1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C25H19N5S/c1-17-8-7-13-23(27-17)24-21(19-14-15-26-22-12-6-5-11-20(19)22)16-30(29-24)25(31)28-18-9-3-2-4-10-18/h2-16H,1H3,(H,28,31)

> <INCHI_KEY>
HIJMSZGHKQPPJS-UHFFFAOYSA-N

> <FORMULA>
C25H19N5S

> <MOLECULAR_WEIGHT>
421.52

> <EXACT_MASS>
421.136116806

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
50

> <JCHEM_AVERAGE_POLARIZABILITY>
46.35952745288009

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-(6-methylpyridin-2-yl)-N-phenyl-4-(quinolin-4-yl)-1H-pyrazole-1-carbothioamide

> <ALOGPS_LOGP>
5.51

> <JCHEM_LOGP>
5.532311252

> <ALOGPS_LOGS>
-5.88

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.511347438285256

> <JCHEM_PKA_STRONGEST_BASIC>
3.62985174990414

> <JCHEM_POLAR_SURFACE_AREA>
55.63

> <JCHEM_REFRACTIVITY>
128.02270000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.52e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-(6-methylpyridin-2-yl)-N-phenyl-4-(quinolin-4-yl)pyrazole-1-carbothioamide

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0247640
     RDKit          3D
3-(6-Methylpyridin-2-yl)-N-phenyl-4-(quinolin-4-yl)-1H-pyrazole-1-carbothioamide
 50 54  0  0  0  0  0  0  0  0999 V2000
   -2.2164    5.9612   -0.4798 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1955    4.6063    0.1746 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0730    4.3417    1.2120 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0844    3.1117    1.8375 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1876    2.1601    1.3870 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2996    2.4167    0.3428 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3585    1.4050   -0.1241 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9781    1.4015   -0.1262 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4634    0.3030   -0.6335 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8491   -0.1029   -0.8217 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7014    0.6482   -1.9904 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.4325   -1.0776   -0.0188 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7319   -1.6235   -0.0286 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1713   -2.2450    1.1580 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4101   -2.8214    1.2379 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2272   -2.7778    0.1137 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8133   -2.1775   -1.0462 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5458   -1.5906   -1.1211 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4435   -0.4879   -0.9982 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7399    0.1859   -0.6866 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0858   -0.3043   -0.9122 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9394    0.3530   -1.7646 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2176   -0.0846   -1.9980 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6676   -1.1773   -1.3917 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8918   -1.8607   -0.5539 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3878   -2.9857    0.0559 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5591   -3.6790    0.9239 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2747   -3.2616    1.1750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7656   -2.1218    0.5599 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6021   -1.4377   -0.3048 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3630    3.6449   -0.2046 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0489    6.0749   -1.1753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2502    6.1011   -1.0402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1997    6.7253    0.3277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7424    5.1417    1.5033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7739    2.9211    2.6439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1562    1.1704    1.8486 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7765   -1.4885    0.7360 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5426   -2.2858    2.0440 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7772   -3.3056    2.1318 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2009   -3.2393    0.2020 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4344   -2.1358   -1.9247 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2523   -1.1437   -2.0497 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5228   -1.4674   -1.4502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5929    1.2346   -2.2612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8877    0.4455   -2.6776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3783   -3.3534   -0.1042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9436   -4.5532    1.3978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6277   -3.8039    1.8536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7633   -1.7603    0.7297 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
  9 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
  6 31  2  0
 31  2  1  0
 20  7  1  0
 30 21  1  0
 18 13  1  0
 30 25  1  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
  3 35  1  0
  4 36  1  0
  5 37  1  0
 12 38  1  0
 14 39  1  0
 15 40  1  0
 16 41  1  0
 17 42  1  0
 18 43  1  0
 19 44  1  0
 22 45  1  0
 23 46  1  0
 26 47  1  0
 27 48  1  0
 28 49  1  0
 29 50  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      -3.797  -6.634   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.652  -5.604   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.972  -4.098   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.828  -3.067   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.363  -3.543   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.043  -5.049   0.000  0.00  0.00           C+0
HETATM    7  N   UNK     0      -1.188  -6.080   0.000  0.00  0.00           N+0
HETATM    8  C   UNK     0       1.421  -5.525   0.000  0.00  0.00           C+0
HETATM    9  N   UNK     0       1.897  -6.990   0.000  0.00  0.00           N+0
HETATM   10  N   UNK     0       3.437  -6.990   0.000  0.00  0.00           N+0
HETATM   11  C   UNK     0       3.913  -5.525   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   16  N   UNK     0       2.667   0.000   0.000  0.00  0.00           N+0
HETATM   17  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       4.343  -8.236   0.000  0.00  0.00           C+0
HETATM   24  S   UNK     0       3.716  -9.643   0.000  0.00  0.00           S+0
HETATM   25  N   UNK     0       5.874  -8.075   0.000  0.00  0.00           N+0
HETATM   26  C   UNK     0       6.500  -6.668   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       5.595  -5.422   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       6.222  -4.015   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       7.753  -3.854   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       8.658  -5.100   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       8.032  -6.507   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    7                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7    8                                                  
CONECT    7    6    2                                                       
CONECT    8    6    9   12                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11   23                                                  
CONECT   11   10   12                                                       
CONECT   12   11    8   13                                                  
CONECT   13   12   14   22                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18   22                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   13   17                                                  
CONECT   23   10   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26                                                       
CONECT   26   25   27   31                                                  
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   26                                                       
MASTER        0    0    0    0    0    0    0    0   31    0   70    0
END

COMPND    HMDB0247640
HETATM    1  C1  UNL     1      -2.216   5.961  -0.480  1.00  0.00           C  
HETATM    2  C2  UNL     1      -2.195   4.606   0.175  1.00  0.00           C  
HETATM    3  C3  UNL     1      -3.073   4.342   1.212  1.00  0.00           C  
HETATM    4  C4  UNL     1      -3.084   3.112   1.838  1.00  0.00           C  
HETATM    5  C5  UNL     1      -2.188   2.160   1.387  1.00  0.00           C  
HETATM    6  C6  UNL     1      -1.300   2.417   0.343  1.00  0.00           C  
HETATM    7  C7  UNL     1      -0.359   1.405  -0.124  1.00  0.00           C  
HETATM    8  N1  UNL     1       0.978   1.402  -0.126  1.00  0.00           N  
HETATM    9  N2  UNL     1       1.463   0.303  -0.634  1.00  0.00           N  
HETATM   10  C8  UNL     1       2.849  -0.103  -0.822  1.00  0.00           C  
HETATM   11  S1  UNL     1       3.701   0.648  -1.990  1.00  0.00           S  
HETATM   12  N3  UNL     1       3.432  -1.078  -0.019  1.00  0.00           N  
HETATM   13  C9  UNL     1       4.732  -1.623  -0.029  1.00  0.00           C  
HETATM   14  C10 UNL     1       5.171  -2.245   1.158  1.00  0.00           C  
HETATM   15  C11 UNL     1       6.410  -2.821   1.238  1.00  0.00           C  
HETATM   16  C12 UNL     1       7.227  -2.778   0.114  1.00  0.00           C  
HETATM   17  C13 UNL     1       6.813  -2.177  -1.046  1.00  0.00           C  
HETATM   18  C14 UNL     1       5.546  -1.591  -1.121  1.00  0.00           C  
HETATM   19  C15 UNL     1       0.444  -0.488  -0.998  1.00  0.00           C  
HETATM   20  C16 UNL     1      -0.740   0.186  -0.687  1.00  0.00           C  
HETATM   21  C17 UNL     1      -2.086  -0.304  -0.912  1.00  0.00           C  
HETATM   22  C18 UNL     1      -2.939   0.353  -1.765  1.00  0.00           C  
HETATM   23  C19 UNL     1      -4.218  -0.085  -1.998  1.00  0.00           C  
HETATM   24  N4  UNL     1      -4.668  -1.177  -1.392  1.00  0.00           N  
HETATM   25  C20 UNL     1      -3.892  -1.861  -0.554  1.00  0.00           C  
HETATM   26  C21 UNL     1      -4.388  -2.986   0.056  1.00  0.00           C  
HETATM   27  C22 UNL     1      -3.559  -3.679   0.924  1.00  0.00           C  
HETATM   28  C23 UNL     1      -2.275  -3.262   1.175  1.00  0.00           C  
HETATM   29  C24 UNL     1      -1.766  -2.122   0.560  1.00  0.00           C  
HETATM   30  C25 UNL     1      -2.602  -1.438  -0.305  1.00  0.00           C  
HETATM   31  N5  UNL     1      -1.363   3.645  -0.205  1.00  0.00           N  
HETATM   32  H1  UNL     1      -3.049   6.075  -1.175  1.00  0.00           H  
HETATM   33  H2  UNL     1      -1.250   6.101  -1.040  1.00  0.00           H  
HETATM   34  H3  UNL     1      -2.200   6.725   0.328  1.00  0.00           H  
HETATM   35  H4  UNL     1      -3.742   5.142   1.503  1.00  0.00           H  
HETATM   36  H5  UNL     1      -3.774   2.921   2.644  1.00  0.00           H  
HETATM   37  H6  UNL     1      -2.156   1.170   1.849  1.00  0.00           H  
HETATM   38  H7  UNL     1       2.776  -1.489   0.736  1.00  0.00           H  
HETATM   39  H8  UNL     1       4.543  -2.286   2.044  1.00  0.00           H  
HETATM   40  H9  UNL     1       6.777  -3.306   2.132  1.00  0.00           H  
HETATM   41  H10 UNL     1       8.201  -3.239   0.202  1.00  0.00           H  
HETATM   42  H11 UNL     1       7.434  -2.136  -1.925  1.00  0.00           H  
HETATM   43  H12 UNL     1       5.252  -1.144  -2.050  1.00  0.00           H  
HETATM   44  H13 UNL     1       0.523  -1.467  -1.450  1.00  0.00           H  
HETATM   45  H14 UNL     1      -2.593   1.235  -2.261  1.00  0.00           H  
HETATM   46  H15 UNL     1      -4.888   0.446  -2.678  1.00  0.00           H  
HETATM   47  H16 UNL     1      -5.378  -3.353  -0.104  1.00  0.00           H  
HETATM   48  H17 UNL     1      -3.944  -4.553   1.398  1.00  0.00           H  
HETATM   49  H18 UNL     1      -1.628  -3.804   1.854  1.00  0.00           H  
HETATM   50  H19 UNL     1      -0.763  -1.760   0.730  1.00  0.00           H  
CONECT    1    2   32   33   34
CONECT    2    3    3   31
CONECT    3    4   35
CONECT    4    5    5   36
CONECT    5    6   37
CONECT    6    7   31   31
CONECT    7    8    8   20
CONECT    8    9
CONECT    9   10   19
CONECT   10   11   11   12
CONECT   12   13   38
CONECT   13   14   14   18
CONECT   14   15   39
CONECT   15   16   16   40
CONECT   16   17   41
CONECT   17   18   18   42
CONECT   18   43
CONECT   19   20   20   44
CONECT   20   21
CONECT   21   22   22   30
CONECT   22   23   45
CONECT   23   24   24   46
CONECT   24   25
CONECT   25   26   26   30
CONECT   26   27   47
CONECT   27   28   28   48
CONECT   28   29   49
CONECT   29   30   30   50
END

HMDB0247640
     RDKit          3D
3-(6-Methylpyridin-2-yl)-N-phenyl-4-(quinolin-4-yl)-1H-pyrazole-1-carbothioamide
 50 54  0  0  0  0  0  0  0  0999 V2000
   -2.2164    5.9612   -0.4798 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1955    4.6063    0.1746 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0730    4.3417    1.2120 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0844    3.1117    1.8375 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1876    2.1601    1.3870 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2996    2.4167    0.3428 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3585    1.4050   -0.1241 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9781    1.4015   -0.1262 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4634    0.3030   -0.6335 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8491   -0.1029   -0.8217 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7014    0.6482   -1.9904 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.4325   -1.0776   -0.0188 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7319   -1.6235   -0.0286 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1713   -2.2450    1.1580 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4101   -2.8214    1.2379 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2272   -2.7778    0.1137 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8133   -2.1775   -1.0462 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5458   -1.5906   -1.1211 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4435   -0.4879   -0.9982 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7399    0.1859   -0.6866 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0858   -0.3043   -0.9122 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9394    0.3530   -1.7646 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2176   -0.0846   -1.9980 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6676   -1.1773   -1.3917 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8918   -1.8607   -0.5539 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3878   -2.9857    0.0559 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5591   -3.6790    0.9239 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2747   -3.2616    1.1750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7656   -2.1218    0.5599 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6021   -1.4377   -0.3048 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3630    3.6449   -0.2046 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0489    6.0749   -1.1753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2502    6.1011   -1.0402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1997    6.7253    0.3277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7424    5.1417    1.5033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7739    2.9211    2.6439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1562    1.1704    1.8486 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7765   -1.4885    0.7360 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5426   -2.2858    2.0440 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7772   -3.3056    2.1318 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2009   -3.2393    0.2020 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4344   -2.1358   -1.9247 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2523   -1.1437   -2.0497 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5228   -1.4674   -1.4502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5929    1.2346   -2.2612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8877    0.4455   -2.6776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3783   -3.3534   -0.1042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9436   -4.5532    1.3978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6277   -3.8039    1.8536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7633   -1.7603    0.7297 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
  9 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
  6 31  2  0
 31  2  1  0
 20  7  1  0
 30 21  1  0
 18 13  1  0
 30 25  1  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
  3 35  1  0
  4 36  1  0
  5 37  1  0
 12 38  1  0
 14 39  1  0
 15 40  1  0
 16 41  1  0
 17 42  1  0
 18 43  1  0
 19 44  1  0
 22 45  1  0
 23 46  1  0
 26 47  1  0
 27 48  1  0
 28 49  1  0
 29 50  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₅H₁₉N₅S

Average Molecular Weight

421.52

Monoisotopic Molecular Weight

421.136116806

IUPAC Name

3-(6-methylpyridin-2-yl)-N-phenyl-4-(quinolin-4-yl)-1H-pyrazole-1-carbothioamide

Traditional Name

3-(6-methylpyridin-2-yl)-N-phenyl-4-(quinolin-4-yl)pyrazole-1-carbothioamide

CAS Registry Number

Not Available

SMILES

CC1=CC=CC(=N1)C1=NN(C=C1C1=CC=NC2=CC=CC=C12)C(=S)NC1=CC=CC=C1

InChI Identifier

InChI=1S/C25H19N5S/c1-17-8-7-13-23(27-17)24-21(19-14-15-26-22-12-6-5-11-20(19)22)16-30(29-24)25(31)28-18-9-3-2-4-10-18/h2-16H,1H3,(H,28,31)

InChI Key

HIJMSZGHKQPPJS-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as quinolines and derivatives. Quinolines and derivatives are compounds containing a quinoline moiety, which consists of a benzene ring fused to a pyrimidine ring to form benzo[b]azabenzene.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Quinolines and derivatives

Sub Class

Not Available

Direct Parent

Quinolines and derivatives

Alternative Parents

Substituents

Quinoline
Methylpyridine
Benzenoid
Pyridine
Monocyclic benzene moiety
Heteroaromatic compound
Pyrazole
Azole
Azacycle
Organic nitrogen compound
Hydrocarbon derivative
Organosulfur compound
Organonitrogen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Process

Not Available

Role

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	5.51	ALOGPS
logP	5.53	ChemAxon
logS	-5.9	ALOGPS
pKa (Strongest Acidic)	10.51	ChemAxon
pKa (Strongest Basic)	3.63	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	55.63 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	128.02 m³·mol⁻¹	ChemAxon
Polarizability	46.36 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	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-2H]-	227.627	30932474
DeepCCS	[M+Na]+	202.683	30932474
AllCCS	[M+H]+	204.9	32859911
AllCCS	[M+H-H2O]+	202.1	32859911
AllCCS	[M+NH4]+	207.5	32859911
AllCCS	[M+Na]+	208.3	32859911
AllCCS	[M-H]-	196.6	32859911
AllCCS	[M+Na-2H]-	195.9	32859911
AllCCS	[M+HCOO]-	195.4	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
3-(6-Methylpyridin-2-yl)-N-phenyl-4-(quinolin-4-yl)-1H-pyrazole-1-carbothioamide	CC1=CC=CC(=N1)C1=NN(C=C1C1=CC=NC2=CC=CC=C12)C(=S)NC1=CC=CC=C1	5283.5	Standard polar	33892256
3-(6-Methylpyridin-2-yl)-N-phenyl-4-(quinolin-4-yl)-1H-pyrazole-1-carbothioamide	CC1=CC=CC(=N1)C1=NN(C=C1C1=CC=NC2=CC=CC=C12)C(=S)NC1=CC=CC=C1	3654.2	Standard non polar	33892256
3-(6-Methylpyridin-2-yl)-N-phenyl-4-(quinolin-4-yl)-1H-pyrazole-1-carbothioamide	CC1=CC=CC(=N1)C1=NN(C=C1C1=CC=NC2=CC=CC=C12)C(=S)NC1=CC=CC=C1	4080.9	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
3-(6-Methylpyridin-2-yl)-N-phenyl-4-(quinolin-4-yl)-1H-pyrazole-1-carbothioamide,1TMS,isomer #1	CC1=CC=CC(C2=NN(C(=S)N(C3=CC=CC=C3)[Si](C)(C)C)C=C2C2=CC=NC3=CC=CC=C23)=N1	3834.7	Semi standard non polar	33892256
3-(6-Methylpyridin-2-yl)-N-phenyl-4-(quinolin-4-yl)-1H-pyrazole-1-carbothioamide,1TMS,isomer #1	CC1=CC=CC(C2=NN(C(=S)N(C3=CC=CC=C3)[Si](C)(C)C)C=C2C2=CC=NC3=CC=CC=C23)=N1	3728.8	Standard non polar	33892256
3-(6-Methylpyridin-2-yl)-N-phenyl-4-(quinolin-4-yl)-1H-pyrazole-1-carbothioamide,1TMS,isomer #1	CC1=CC=CC(C2=NN(C(=S)N(C3=CC=CC=C3)[Si](C)(C)C)C=C2C2=CC=NC3=CC=CC=C23)=N1	5403.6	Standard polar	33892256
3-(6-Methylpyridin-2-yl)-N-phenyl-4-(quinolin-4-yl)-1H-pyrazole-1-carbothioamide,1TBDMS,isomer #1	CC1=CC=CC(C2=NN(C(=S)N(C3=CC=CC=C3)[Si](C)(C)C(C)(C)C)C=C2C2=CC=NC3=CC=CC=C23)=N1	4076.1	Semi standard non polar	33892256
3-(6-Methylpyridin-2-yl)-N-phenyl-4-(quinolin-4-yl)-1H-pyrazole-1-carbothioamide,1TBDMS,isomer #1	CC1=CC=CC(C2=NN(C(=S)N(C3=CC=CC=C3)[Si](C)(C)C(C)(C)C)C=C2C2=CC=NC3=CC=CC=C23)=N1	3918.6	Standard non polar	33892256
3-(6-Methylpyridin-2-yl)-N-phenyl-4-(quinolin-4-yl)-1H-pyrazole-1-carbothioamide,1TBDMS,isomer #1	CC1=CC=CC(C2=NN(C(=S)N(C3=CC=CC=C3)[Si](C)(C)C(C)(C)C)C=C2C2=CC=NC3=CC=CC=C23)=N1	5325.4	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 3-(6-Methylpyridin-2-yl)-N-phenyl-4-(quinolin-4-yl)-1H-pyrazole-1-carbothioamide GC-MS (Non-derivatized) - 70eV, Positive	splash10-000l-7937200000-97b8f2fd4f9022ba08d4	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-(6-Methylpyridin-2-yl)-N-phenyl-4-(quinolin-4-yl)-1H-pyrazole-1-carbothioamide GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	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 - 3-(6-Methylpyridin-2-yl)-N-phenyl-4-(quinolin-4-yl)-1H-pyrazole-1-carbothioamide 10V, Positive-QTOF	splash10-00di-0020900000-c8722b9133cf4579d47e	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-(6-Methylpyridin-2-yl)-N-phenyl-4-(quinolin-4-yl)-1H-pyrazole-1-carbothioamide 20V, Positive-QTOF	splash10-000i-0091100000-34ba0b8da3beb3f68103	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-(6-Methylpyridin-2-yl)-N-phenyl-4-(quinolin-4-yl)-1H-pyrazole-1-carbothioamide 40V, Positive-QTOF	splash10-000i-0293100000-bc4aa8479c25b2c242c5	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-(6-Methylpyridin-2-yl)-N-phenyl-4-(quinolin-4-yl)-1H-pyrazole-1-carbothioamide 10V, Negative-QTOF	splash10-000i-0090400000-2a7092cf172fe8142d7f	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-(6-Methylpyridin-2-yl)-N-phenyl-4-(quinolin-4-yl)-1H-pyrazole-1-carbothioamide 20V, Negative-QTOF	splash10-000i-0090000000-218835add3be03077b33	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-(6-Methylpyridin-2-yl)-N-phenyl-4-(quinolin-4-yl)-1H-pyrazole-1-carbothioamide 40V, Negative-QTOF	splash10-00kr-0390000000-bd790bb0195c6137fe20	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

17346282

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

16218924

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 3-(6-Methylpyridin-2-yl)-N-phenyl-4-(quinolin-4-yl)-1H-pyrazole-1-carbothioamide (HMDB0247640)

MOL for HMDB0247640 (3-(6-Methylpyridin-2-yl)-N-phenyl-4-(quinolin-4-yl)-1H-pyrazole-1-carbothioamide)

3D MOL for HMDB0247640 (3-(6-Methylpyridin-2-yl)-N-phenyl-4-(quinolin-4-yl)-1H-pyrazole-1-carbothioamide)

3D SDF for HMDB0247640 (3-(6-Methylpyridin-2-yl)-N-phenyl-4-(quinolin-4-yl)-1H-pyrazole-1-carbothioamide)

3D-SDF for HMDB0247640 (3-(6-Methylpyridin-2-yl)-N-phenyl-4-(quinolin-4-yl)-1H-pyrazole-1-carbothioamide)

PDB for HMDB0247640 (3-(6-Methylpyridin-2-yl)-N-phenyl-4-(quinolin-4-yl)-1H-pyrazole-1-carbothioamide)

3D PDB for HMDB0247640 (3-(6-Methylpyridin-2-yl)-N-phenyl-4-(quinolin-4-yl)-1H-pyrazole-1-carbothioamide)

SMILES for HMDB0247640 (3-(6-Methylpyridin-2-yl)-N-phenyl-4-(quinolin-4-yl)-1H-pyrazole-1-carbothioamide)

INCHI for HMDB0247640 (3-(6-Methylpyridin-2-yl)-N-phenyl-4-(quinolin-4-yl)-1H-pyrazole-1-carbothioamide)

Structure for HMDB0247640 (3-(6-Methylpyridin-2-yl)-N-phenyl-4-(quinolin-4-yl)-1H-pyrazole-1-carbothioamide)

3D Structure for HMDB0247640 (3-(6-Methylpyridin-2-yl)-N-phenyl-4-(quinolin-4-yl)-1H-pyrazole-1-carbothioamide)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra