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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-10 21:34:33 UTC

Update Date

2021-09-26 22:52:08 UTC

HMDB ID

HMDB0244415

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Pyrazolo(1,5-a)pyrimidine-3-carbonitrile, 4,5-dihydro-4-((4-(phenylmethyl)-1-piperazinyl)acetyl)-7-(3-(trifluoromethyl)phenyl)-

Description

Pyrazolo(1,5-a)pyrimidine-3-carbonitrile, 4,5-dihydro-4-((4-(phenylmethyl)-1-piperazinyl)acetyl)-7-(3-(trifluoromethyl)phenyl)-, also known as 4,5-dihydro-4-((4-(phenylmethyl)-1-piperazinyl)acetyl)-7-(3-(trifluoromethyl)phenyl)pyrazolo(1,5-a)pyrimidine-3-carbonitrile dihydrochloride, belongs to the class of organic compounds known as n-piperazineacetamides. These are heterocyclic compounds containing a piperazine ring, which N-substituted with an acetamide group. Based on a literature review very few articles have been published on Pyrazolo(1,5-a)pyrimidine-3-carbonitrile, 4,5-dihydro-4-((4-(phenylmethyl)-1-piperazinyl)acetyl)-7-(3-(trifluoromethyl)phenyl)-. This compound has been identified in human blood as reported by (PMID: 31557052 ). Pyrazolo(1,5-a)pyrimidine-3-carbonitrile, 4,5-dihydro-4-((4-(phenylmethyl)-1-piperazinyl)acetyl)-7-(3-(trifluoromethyl)phenyl)- is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Pyrazolo(1,5-a)pyrimidine-3-carbonitrile, 4,5-dihydro-4-((4-(phenylmethyl)-1-piperazinyl)acetyl)-7-(3-(trifluoromethyl)phenyl)- 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


  Mrv1652309102123342D          

 37 41  0  0  0  0            999 V2000
    3.2789    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    3.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8500    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8500    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    4.9500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.4210    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 34 37  1  0  0  0  0
M  END

HMDB0244415
     RDKit          3D
Pyrazolo(1,5-a)pyrimidine-3-carbonitrile, 4,5-dihydro-4-((4-(phenylmethyl)-1-...
 62 66  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv1652309102123342D          

 37 41  0  0  0  0            999 V2000
    3.2789    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 28 33  1  0  0  0  0
 30 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
 34 37  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0244415

> <DATABASE_NAME>
hmdb

> <SMILES>
FC(F)(F)C1=CC=CC(=C1)C1=CCN(C(=O)CN2CCN(CC3=CC=CC=C3)CC2)C2=C(C=NN12)C#N

> <INCHI_IDENTIFIER>
InChI=1S/C27H25F3N6O/c28-27(29,30)23-8-4-7-21(15-23)24-9-10-35(26-22(16-31)17-32-36(24)26)25(37)19-34-13-11-33(12-14-34)18-20-5-2-1-3-6-20/h1-9,15,17H,10-14,18-19H2

> <INCHI_KEY>
KVRVFYBZHKPBDB-UHFFFAOYSA-N

> <FORMULA>
C27H25F3N6O

> <MOLECULAR_WEIGHT>
506.533

> <EXACT_MASS>
506.204193938

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
62

> <JCHEM_AVERAGE_POLARIZABILITY>
50.80495306801629

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-[2-(4-benzylpiperazin-1-yl)acetyl]-7-[3-(trifluoromethyl)phenyl]-4H,5H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile

> <ALOGPS_LOGP>
3.78

> <JCHEM_LOGP>
3.358329019

> <ALOGPS_LOGS>
-4.51

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
17.318436221151444

> <JCHEM_PKA_STRONGEST_BASIC>
7.176616933836259

> <JCHEM_POLAR_SURFACE_AREA>
68.4

> <JCHEM_REFRACTIVITY>
146.54279999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.55e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-[2-(4-benzylpiperazin-1-yl)acetyl]-7-[3-(trifluoromethyl)phenyl]-5H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0244415
     RDKit          3D
Pyrazolo(1,5-a)pyrimidine-3-carbonitrile, 4,5-dihydro-4-((4-(phenylmethyl)-1-...
 62 66  0  0  0  0  0  0  0  0999 V2000
   -0.1963    1.1293    3.6289 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1691    0.8803    3.0706 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3641    0.5295    2.3856 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6164    0.2513    2.9137 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4060   -0.0410    1.8738 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7320    0.0333    0.7426 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4753    0.3858    1.0121 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5014    0.6201   -0.0458 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4770    1.4810    0.3042 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8649    2.7096    0.5743 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9488    1.3169    0.4591 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5919    0.1248    0.2146 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8932   -0.3013   -1.0926 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3144    0.2592   -1.4675 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9150    0.6567   -0.2666 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1389    1.3529   -0.2272 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3757    0.5773   -0.4258 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5503    1.2132    0.0188 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7814    0.6121   -0.0594 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9293   -0.6418   -0.5787 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7563   -1.2533   -1.0144 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5050   -0.6626   -0.9430 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8878   -0.3825    0.7636 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4405   -0.3463    1.2708 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7618    0.0222   -1.2908 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2000   -0.3326   -1.5137 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1271   -0.3388   -0.5871 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5253   -0.7450   -0.8111 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9610   -1.4045   -1.9348 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3047   -1.7309   -2.1361 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2470   -1.3943   -1.1905 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8478   -0.7326   -0.0511 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8105   -0.3754    0.9899 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9074    0.3381    0.4828 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1909    0.4514    1.9592 F   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2349   -1.4792    1.6990 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4988   -0.4189    0.1175 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8847    0.2560    3.9421 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3954    2.1004   -0.2753 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3167    1.7370    1.4445 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2349    0.0799   -1.8493 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9596   -1.4005   -1.1344 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7689   -0.3513   -2.1925 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0726    1.2502   -2.0247 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0570    2.2310   -0.9417 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2436    1.8587    0.7854 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5028    2.2288    0.4460 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6867    1.1098    0.3001 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8867   -1.1721   -0.6526 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8090   -2.2400   -1.4274 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6613   -1.1921   -1.3015 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0511   -1.3845    0.4214 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5670   -0.0619    1.5473 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1569   -1.3360    1.6705 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4506    0.3653    2.1330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2279   -0.9549   -1.3373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4541    0.6041   -2.1929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4737   -0.5969   -2.5200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2178   -1.6686   -2.7074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6477   -2.2477   -3.0108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2838   -1.7027   -1.3892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2401    0.1235    1.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  3  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 15 23  1  0
 23 24  1  0
  8 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 33 35  1  0
 33 36  1  0
 32 37  2  0
  7  3  2  0
 24 12  1  0
 37 28  1  0
 27  6  1  0
 22 17  1  0
  4 38  1  0
 11 39  1  0
 11 40  1  0
 13 41  1  0
 13 42  1  0
 14 43  1  0
 14 44  1  0
 16 45  1  0
 16 46  1  0
 18 47  1  0
 19 48  1  0
 20 49  1  0
 21 50  1  0
 22 51  1  0
 23 52  1  0
 23 53  1  0
 24 54  1  0
 24 55  1  0
 25 56  1  0
 25 57  1  0
 26 58  1  0
 29 59  1  0
 30 60  1  0
 31 61  1  0
 37 62  1  0
M  END

HEADER    PROTEIN                                 10-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   10-SEP-21         0                                  
HETATM    1  C   UNK     0       6.121   8.470   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.121   6.930   0.000  0.00  0.00           C+0
HETATM    3  N   UNK     0       4.787   6.160   0.000  0.00  0.00           N+0
HETATM    4  C   UNK     0       3.453   6.930   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.453   8.470   0.000  0.00  0.00           C+0
HETATM    6  N   UNK     0       4.787   9.240   0.000  0.00  0.00           N+0
HETATM    7  C   UNK     0       4.787  10.780   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.453  11.550   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.120  10.780   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.786  11.550   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.786  13.090   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.120  13.860   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       3.453  13.090   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.787   4.620   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       6.121   3.850   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       7.454   4.620   0.000  0.00  0.00           O+0
HETATM   17  N   UNK     0       6.121   2.310   0.000  0.00  0.00           N+0
HETATM   18  C   UNK     0       7.454   1.540   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       7.454   0.000   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       6.121  -0.770   0.000  0.00  0.00           C+0
HETATM   21  N   UNK     0       4.787   0.000   0.000  0.00  0.00           N+0
HETATM   22  C   UNK     0       4.787   1.540   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       3.322   2.016   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       2.417   0.770   0.000  0.00  0.00           C+0
HETATM   25  N   UNK     0       3.322  -0.476   0.000  0.00  0.00           N+0
HETATM   26  C   UNK     0       2.846   3.481   0.000  0.00  0.00           C+0
HETATM   27  N   UNK     0       2.371   4.945   0.000  0.00  0.00           N+0
HETATM   28  C   UNK     0       6.121  -2.310   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       7.454  -3.080   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       7.454  -4.620   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       6.121  -5.390   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       4.787  -4.620   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       4.787  -3.080   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       8.788  -5.390   0.000  0.00  0.00           C+0
HETATM   35  F   UNK     0      10.122  -6.160   0.000  0.00  0.00           F+0
HETATM   36  F   UNK     0       8.018  -6.724   0.000  0.00  0.00           F+0
HETATM   37  F   UNK     0       9.558  -4.056   0.000  0.00  0.00           F+0
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4   14                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    1    7                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   13                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12    8                                                       
CONECT   14    3   15                                                       
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18   22                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21   28                                                  
CONECT   21   20   22   25                                                  
CONECT   22   21   17   23                                                  
CONECT   23   22   24   26                                                  
CONECT   24   23   25                                                       
CONECT   25   24   21                                                       
CONECT   26   23   27                                                       
CONECT   27   26                                                            
CONECT   28   20   29   33                                                  
CONECT   29   28   30                                                       
CONECT   30   29   31   34                                                  
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   28                                                       
CONECT   34   30   35   36   37                                             
CONECT   35   34                                                            
CONECT   36   34                                                            
CONECT   37   34                                                            
MASTER        0    0    0    0    0    0    0    0   37    0   82    0
END

COMPND    HMDB0244415
HETATM    1  N1  UNL     1      -0.196   1.129   3.629  1.00  0.00           N  
HETATM    2  C1  UNL     1      -1.169   0.880   3.071  1.00  0.00           C  
HETATM    3  C2  UNL     1      -2.364   0.530   2.386  1.00  0.00           C  
HETATM    4  C3  UNL     1      -3.616   0.251   2.914  1.00  0.00           C  
HETATM    5  N2  UNL     1      -4.406  -0.041   1.874  1.00  0.00           N  
HETATM    6  N3  UNL     1      -3.732   0.033   0.743  1.00  0.00           N  
HETATM    7  C4  UNL     1      -2.475   0.386   1.012  1.00  0.00           C  
HETATM    8  N4  UNL     1      -1.501   0.620  -0.046  1.00  0.00           N  
HETATM    9  C5  UNL     1      -0.477   1.481   0.304  1.00  0.00           C  
HETATM   10  O1  UNL     1      -0.865   2.710   0.574  1.00  0.00           O  
HETATM   11  C6  UNL     1       0.949   1.317   0.459  1.00  0.00           C  
HETATM   12  N5  UNL     1       1.592   0.125   0.215  1.00  0.00           N  
HETATM   13  C7  UNL     1       1.893  -0.301  -1.093  1.00  0.00           C  
HETATM   14  C8  UNL     1       3.314   0.259  -1.468  1.00  0.00           C  
HETATM   15  N6  UNL     1       3.915   0.657  -0.267  1.00  0.00           N  
HETATM   16  C9  UNL     1       5.139   1.353  -0.227  1.00  0.00           C  
HETATM   17  C10 UNL     1       6.376   0.577  -0.426  1.00  0.00           C  
HETATM   18  C11 UNL     1       7.550   1.213   0.019  1.00  0.00           C  
HETATM   19  C12 UNL     1       8.781   0.612  -0.059  1.00  0.00           C  
HETATM   20  C13 UNL     1       8.929  -0.642  -0.579  1.00  0.00           C  
HETATM   21  C14 UNL     1       7.756  -1.253  -1.014  1.00  0.00           C  
HETATM   22  C15 UNL     1       6.505  -0.663  -0.943  1.00  0.00           C  
HETATM   23  C16 UNL     1       3.888  -0.382   0.764  1.00  0.00           C  
HETATM   24  C17 UNL     1       2.440  -0.346   1.271  1.00  0.00           C  
HETATM   25  C18 UNL     1      -1.762   0.022  -1.291  1.00  0.00           C  
HETATM   26  C19 UNL     1      -3.200  -0.333  -1.514  1.00  0.00           C  
HETATM   27  C20 UNL     1      -4.127  -0.339  -0.587  1.00  0.00           C  
HETATM   28  C21 UNL     1      -5.525  -0.745  -0.811  1.00  0.00           C  
HETATM   29  C22 UNL     1      -5.961  -1.404  -1.935  1.00  0.00           C  
HETATM   30  C23 UNL     1      -7.305  -1.731  -2.136  1.00  0.00           C  
HETATM   31  C24 UNL     1      -8.247  -1.394  -1.190  1.00  0.00           C  
HETATM   32  C25 UNL     1      -7.848  -0.733  -0.051  1.00  0.00           C  
HETATM   33  C26 UNL     1      -8.811  -0.375   0.990  1.00  0.00           C  
HETATM   34  F1  UNL     1      -9.907   0.338   0.483  1.00  0.00           F  
HETATM   35  F2  UNL     1      -8.191   0.451   1.959  1.00  0.00           F  
HETATM   36  F3  UNL     1      -9.235  -1.479   1.699  1.00  0.00           F  
HETATM   37  C27 UNL     1      -6.499  -0.419   0.117  1.00  0.00           C  
HETATM   38  H1  UNL     1      -3.885   0.256   3.942  1.00  0.00           H  
HETATM   39  H2  UNL     1       1.395   2.100  -0.275  1.00  0.00           H  
HETATM   40  H3  UNL     1       1.317   1.737   1.445  1.00  0.00           H  
HETATM   41  H4  UNL     1       1.235   0.080  -1.849  1.00  0.00           H  
HETATM   42  H5  UNL     1       1.960  -1.400  -1.134  1.00  0.00           H  
HETATM   43  H6  UNL     1       3.769  -0.351  -2.192  1.00  0.00           H  
HETATM   44  H7  UNL     1       3.073   1.250  -2.025  1.00  0.00           H  
HETATM   45  H8  UNL     1       5.057   2.231  -0.942  1.00  0.00           H  
HETATM   46  H9  UNL     1       5.244   1.859   0.785  1.00  0.00           H  
HETATM   47  H10 UNL     1       7.503   2.229   0.446  1.00  0.00           H  
HETATM   48  H11 UNL     1       9.687   1.110   0.300  1.00  0.00           H  
HETATM   49  H12 UNL     1       9.887  -1.172  -0.653  1.00  0.00           H  
HETATM   50  H13 UNL     1       7.809  -2.240  -1.427  1.00  0.00           H  
HETATM   51  H14 UNL     1       5.661  -1.192  -1.302  1.00  0.00           H  
HETATM   52  H15 UNL     1       4.051  -1.384   0.421  1.00  0.00           H  
HETATM   53  H16 UNL     1       4.567  -0.062   1.547  1.00  0.00           H  
HETATM   54  H17 UNL     1       2.157  -1.336   1.670  1.00  0.00           H  
HETATM   55  H18 UNL     1       2.451   0.365   2.133  1.00  0.00           H  
HETATM   56  H19 UNL     1      -1.228  -0.955  -1.337  1.00  0.00           H  
HETATM   57  H20 UNL     1      -1.454   0.604  -2.193  1.00  0.00           H  
HETATM   58  H21 UNL     1      -3.474  -0.597  -2.520  1.00  0.00           H  
HETATM   59  H22 UNL     1      -5.218  -1.669  -2.707  1.00  0.00           H  
HETATM   60  H23 UNL     1      -7.648  -2.248  -3.011  1.00  0.00           H  
HETATM   61  H24 UNL     1      -9.284  -1.703  -1.389  1.00  0.00           H  
HETATM   62  H25 UNL     1      -6.240   0.124   1.001  1.00  0.00           H  
CONECT    1    2    2    2
CONECT    2    3
CONECT    3    4    7    7
CONECT    4    5    5   38
CONECT    5    6
CONECT    6    7   27
CONECT    7    8
CONECT    8    9   25
CONECT    9   10   10   11
CONECT   11   12   39   40
CONECT   12   13   24
CONECT   13   14   41   42
CONECT   14   15   43   44
CONECT   15   16   23
CONECT   16   17   45   46
CONECT   17   18   18   22
CONECT   18   19   47
CONECT   19   20   20   48
CONECT   20   21   49
CONECT   21   22   22   50
CONECT   22   51
CONECT   23   24   52   53
CONECT   24   54   55
CONECT   25   26   56   57
CONECT   26   27   27   58
CONECT   27   28
CONECT   28   29   29   37
CONECT   29   30   59
CONECT   30   31   31   60
CONECT   31   32   61
CONECT   32   33   37   37
CONECT   33   34   35   36
CONECT   37   62
END

HMDB0244415
     RDKit          3D
Pyrazolo(1,5-a)pyrimidine-3-carbonitrile, 4,5-dihydro-4-((4-(phenylmethyl)-1-...
 62 66  0  0  0  0  0  0  0  0999 V2000
   -0.1963    1.1293    3.6289 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1691    0.8803    3.0706 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3641    0.5295    2.3856 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6164    0.2513    2.9137 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4060   -0.0410    1.8738 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7320    0.0333    0.7426 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4753    0.3858    1.0121 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5014    0.6201   -0.0458 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4770    1.4810    0.3042 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8649    2.7096    0.5743 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9488    1.3169    0.4591 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5919    0.1248    0.2146 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8932   -0.3013   -1.0926 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3144    0.2592   -1.4675 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9150    0.6567   -0.2666 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1389    1.3529   -0.2272 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3757    0.5773   -0.4258 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5503    1.2132    0.0188 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7814    0.6121   -0.0594 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9293   -0.6418   -0.5787 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7563   -1.2533   -1.0144 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5050   -0.6626   -0.9430 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8878   -0.3825    0.7636 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4405   -0.3463    1.2708 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7618    0.0222   -1.2908 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2000   -0.3326   -1.5137 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1271   -0.3388   -0.5871 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5253   -0.7450   -0.8111 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9610   -1.4045   -1.9348 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3047   -1.7309   -2.1361 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2470   -1.3943   -1.1905 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8478   -0.7326   -0.0511 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8105   -0.3754    0.9899 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9074    0.3381    0.4828 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1909    0.4514    1.9592 F   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2349   -1.4792    1.6990 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4988   -0.4189    0.1175 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8847    0.2560    3.9421 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3954    2.1004   -0.2753 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3167    1.7370    1.4445 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2349    0.0799   -1.8493 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9596   -1.4005   -1.1344 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7689   -0.3513   -2.1925 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0726    1.2502   -2.0247 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0570    2.2310   -0.9417 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2436    1.8587    0.7854 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5028    2.2288    0.4460 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6867    1.1098    0.3001 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8867   -1.1721   -0.6526 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8090   -2.2400   -1.4274 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6613   -1.1921   -1.3015 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0511   -1.3845    0.4214 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5670   -0.0619    1.5473 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1569   -1.3360    1.6705 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4506    0.3653    2.1330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2279   -0.9549   -1.3373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4541    0.6041   -2.1929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4737   -0.5969   -2.5200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2178   -1.6686   -2.7074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6477   -2.2477   -3.0108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2838   -1.7027   -1.3892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2401    0.1235    1.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  3  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 15 23  1  0
 23 24  1  0
  8 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 33 35  1  0
 33 36  1  0
 32 37  2  0
  7  3  2  0
 24 12  1  0
 37 28  1  0
 27  6  1  0
 22 17  1  0
  4 38  1  0
 11 39  1  0
 11 40  1  0
 13 41  1  0
 13 42  1  0
 14 43  1  0
 14 44  1  0
 16 45  1  0
 16 46  1  0
 18 47  1  0
 19 48  1  0
 20 49  1  0
 21 50  1  0
 22 51  1  0
 23 52  1  0
 23 53  1  0
 24 54  1  0
 24 55  1  0
 25 56  1  0
 25 57  1  0
 26 58  1  0
 29 59  1  0
 30 60  1  0
 31 61  1  0
 37 62  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
4,5-Dihydro-4-((4-(phenylmethyl)-1-piperazinyl)acetyl)-7-(3-(trifluoromethyl)phenyl)pyrazolo(1,5-a)pyrimidine-3-carbonitrile dihydrochloride	HMDB

Chemical Formula

C₂₇H₂₅F₃N₆O

Average Molecular Weight

506.533

Monoisotopic Molecular Weight

506.204193938

IUPAC Name

4-[2-(4-benzylpiperazin-1-yl)acetyl]-7-[3-(trifluoromethyl)phenyl]-4H,5H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile

Traditional Name

4-[2-(4-benzylpiperazin-1-yl)acetyl]-7-[3-(trifluoromethyl)phenyl]-5H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile

CAS Registry Number

Not Available

SMILES

FC(F)(F)C1=CC=CC(=C1)C1=CCN(C(=O)CN2CCN(CC3=CC=CC=C3)CC2)C2=C(C=NN12)C#N

InChI Identifier

InChI=1S/C27H25F3N6O/c28-27(29,30)23-8-4-7-21(15-23)24-9-10-35(26-22(16-31)17-32-36(24)26)25(37)19-34-13-11-33(12-14-34)18-20-5-2-1-3-6-20/h1-9,15,17H,10-14,18-19H2

InChI Key

KVRVFYBZHKPBDB-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as n-piperazineacetamides. These are heterocyclic compounds containing a piperazine ring, which N-substituted with an acetamide group.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Diazinanes

Sub Class

Piperazines

Direct Parent

N-piperazineacetamides

Alternative Parents

Substituents

Alpha-amino acid or derivatives
N-piperazineacetamide
Trifluoromethylbenzene
Pyrazolopyrimidine
Phenylmethylamine
Benzylamine
Aralkylamine
N-alkylpiperazine
Monocyclic benzene moiety
Pyrimidine
Benzenoid
Azole
Pyrazole
Heteroaromatic compound
Tertiary carboxylic acid amide
Amino acid or derivatives
Carboxamide group
Tertiary amine
Tertiary aliphatic amine
Carbonitrile
Nitrile
Azacycle
Carboxylic acid derivative
Alkyl fluoride
Organohalogen compound
Organofluoride
Organonitrogen compound
Organooxygen compound
Carbonyl group
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Organic oxygen compound
Amine
Organic nitrogen compound
Alkyl halide
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)

Source

Exogenous

Exogenous (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	3.78	ALOGPS
logP	3.36	ChemAxon
logS	-4.5	ALOGPS
pKa (Strongest Acidic)	17.32	ChemAxon
pKa (Strongest Basic)	7.18	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	68.4 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	146.54 m³·mol⁻¹	ChemAxon
Polarizability	50.8 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M-2H]-	240.072	30932474
DeepCCS	[M+Na]+	215.361	30932474
AllCCS	[M+H]+	216.7	32859911
AllCCS	[M+H-H2O]+	215.0	32859911
AllCCS	[M+NH4]+	218.2	32859911
AllCCS	[M+Na]+	218.7	32859911
AllCCS	[M-H]-	209.1	32859911
AllCCS	[M+Na-2H]-	209.6	32859911
AllCCS	[M+HCOO]-	210.3	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022.	3.14 minutes	32390414
Predicted by Siyang on May 30, 2022	13.3356 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	2.34 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	2453.2 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	213.1 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	201.5 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	170.9 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	118.5 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	724.5 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	893.9 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	81.1 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	1562.1 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	595.6 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	1611.1 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	408.2 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	491.8 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	208.1 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	99.6 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
Pyrazolo(1,5-a)pyrimidine-3-carbonitrile, 4,5-dihydro-4-((4-(phenylmethyl)-1-piperazinyl)acetyl)-7-(3-(trifluoromethyl)phenyl)-	FC(F)(F)C1=CC=CC(=C1)C1=CCN(C(=O)CN2CCN(CC3=CC=CC=C3)CC2)C2=C(C=NN12)C#N	4307.8	Standard polar	33892256
Pyrazolo(1,5-a)pyrimidine-3-carbonitrile, 4,5-dihydro-4-((4-(phenylmethyl)-1-piperazinyl)acetyl)-7-(3-(trifluoromethyl)phenyl)-	FC(F)(F)C1=CC=CC(=C1)C1=CCN(C(=O)CN2CCN(CC3=CC=CC=C3)CC2)C2=C(C=NN12)C#N	3726.9	Standard non polar	33892256
Pyrazolo(1,5-a)pyrimidine-3-carbonitrile, 4,5-dihydro-4-((4-(phenylmethyl)-1-piperazinyl)acetyl)-7-(3-(trifluoromethyl)phenyl)-	FC(F)(F)C1=CC=CC(=C1)C1=CCN(C(=O)CN2CCN(CC3=CC=CC=C3)CC2)C2=C(C=NN12)C#N	3815.3	Semi standard non polar	33892256

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pyrazolo(1,5-a)pyrimidine-3-carbonitrile, 4,5-dihydro-4-((4-(phenylmethyl)-1-piperazinyl)acetyl)-7-(3-(trifluoromethyl)phenyl)- 10V, Positive-QTOF	splash10-0a4i-0000090000-8ead8352b0b34babfa38	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pyrazolo(1,5-a)pyrimidine-3-carbonitrile, 4,5-dihydro-4-((4-(phenylmethyl)-1-piperazinyl)acetyl)-7-(3-(trifluoromethyl)phenyl)- 20V, Positive-QTOF	splash10-0a4l-1030090000-85a31b6c6023ae7f501d	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pyrazolo(1,5-a)pyrimidine-3-carbonitrile, 4,5-dihydro-4-((4-(phenylmethyl)-1-piperazinyl)acetyl)-7-(3-(trifluoromethyl)phenyl)- 40V, Positive-QTOF	splash10-0006-9111300000-70764b4f1ac66e318b8d	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pyrazolo(1,5-a)pyrimidine-3-carbonitrile, 4,5-dihydro-4-((4-(phenylmethyl)-1-piperazinyl)acetyl)-7-(3-(trifluoromethyl)phenyl)- 10V, Negative-QTOF	splash10-0a4i-0000090000-aaf650f60770f8abbb74	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pyrazolo(1,5-a)pyrimidine-3-carbonitrile, 4,5-dihydro-4-((4-(phenylmethyl)-1-piperazinyl)acetyl)-7-(3-(trifluoromethyl)phenyl)- 20V, Negative-QTOF	splash10-0a4i-0120290000-58ca34aeaa8a43619fc3	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pyrazolo(1,5-a)pyrimidine-3-carbonitrile, 4,5-dihydro-4-((4-(phenylmethyl)-1-piperazinyl)acetyl)-7-(3-(trifluoromethyl)phenyl)- 40V, Negative-QTOF	splash10-002r-2493300000-1e6681f64336054a3baa	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

143812

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

163983

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 Pyrazolo(1,5-a)pyrimidine-3-carbonitrile, 4,5-dihydro-4-((4-(phenylmethyl)-1-piperazinyl)acetyl)-7-(3-(trifluoromethyl)phenyl)- (HMDB0244415)

MOL for HMDB0244415 (Pyrazolo(1,5-a)pyrimidine-3-carbonitrile, 4,5-dihydro-4-((4-(phenylmethyl)-1-piperazinyl)acetyl)-7-(3-(trifluoromethyl)phenyl)-)

3D MOL for HMDB0244415 (Pyrazolo(1,5-a)pyrimidine-3-carbonitrile, 4,5-dihydro-4-((4-(phenylmethyl)-1-piperazinyl)acetyl)-7-(3-(trifluoromethyl)phenyl)-)

3D SDF for HMDB0244415 (Pyrazolo(1,5-a)pyrimidine-3-carbonitrile, 4,5-dihydro-4-((4-(phenylmethyl)-1-piperazinyl)acetyl)-7-(3-(trifluoromethyl)phenyl)-)

3D-SDF for HMDB0244415 (Pyrazolo(1,5-a)pyrimidine-3-carbonitrile, 4,5-dihydro-4-((4-(phenylmethyl)-1-piperazinyl)acetyl)-7-(3-(trifluoromethyl)phenyl)-)

PDB for HMDB0244415 (Pyrazolo(1,5-a)pyrimidine-3-carbonitrile, 4,5-dihydro-4-((4-(phenylmethyl)-1-piperazinyl)acetyl)-7-(3-(trifluoromethyl)phenyl)-)

3D PDB for HMDB0244415 (Pyrazolo(1,5-a)pyrimidine-3-carbonitrile, 4,5-dihydro-4-((4-(phenylmethyl)-1-piperazinyl)acetyl)-7-(3-(trifluoromethyl)phenyl)-)

SMILES for HMDB0244415 (Pyrazolo(1,5-a)pyrimidine-3-carbonitrile, 4,5-dihydro-4-((4-(phenylmethyl)-1-piperazinyl)acetyl)-7-(3-(trifluoromethyl)phenyl)-)

INCHI for HMDB0244415 (Pyrazolo(1,5-a)pyrimidine-3-carbonitrile, 4,5-dihydro-4-((4-(phenylmethyl)-1-piperazinyl)acetyl)-7-(3-(trifluoromethyl)phenyl)-)

Structure for HMDB0244415 (Pyrazolo(1,5-a)pyrimidine-3-carbonitrile, 4,5-dihydro-4-((4-(phenylmethyl)-1-piperazinyl)acetyl)-7-(3-(trifluoromethyl)phenyl)-)

3D Structure for HMDB0244415 (Pyrazolo(1,5-a)pyrimidine-3-carbonitrile, 4,5-dihydro-4-((4-(phenylmethyl)-1-piperazinyl)acetyl)-7-(3-(trifluoromethyl)phenyl)-)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

MS/MS Spectra