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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 18:33:03 UTC

Update Date

2021-09-26 23:13:58 UTC

HMDB ID

HMDB0257536

Secondary Accession Numbers

None

Metabolite Identification

Common Name

5-(4-Chlorophenyl)-1-(4-methoxyphenyl)-3-(trifluoromethyl)-1H-pyrazole

Description

5-(4-Chlorophenyl)-1-(4-methoxyphenyl)-3-(trifluoromethyl)-1H-pyrazole, also known as SC 560, 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 a significant number of articles have been published on 5-(4-Chlorophenyl)-1-(4-methoxyphenyl)-3-(trifluoromethyl)-1H-pyrazole. This compound has been identified in human blood as reported by (PMID: 31557052 ). 5-(4-chlorophenyl)-1-(4-methoxyphenyl)-3-(trifluoromethyl)-1h-pyrazole is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 5-(4-Chlorophenyl)-1-(4-methoxyphenyl)-3-(trifluoromethyl)-1H-pyrazole 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

HMDB0257536
     RDKit          3D
5-(4-Chlorophenyl)-1-(4-methoxyphenyl)-3-(trifluoromethyl)-1H-pyrazole
 36 38  0  0  0  0  0  0  0  0999 V2000
    5.5412   -1.1240    0.3170 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7173   -0.9511   -0.8157 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4320   -0.4424   -0.6844 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9599   -0.1197    0.5873 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7028    0.3916    0.7309 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8567    0.6105   -0.3293 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3920    1.2270   -0.1590 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4773    2.5866   -0.2063 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7603    2.9625   -0.0068 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3024    4.3376    0.0244 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8848    4.9563    1.1613 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6758    4.2857   -0.0644 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8361    5.0452   -1.0840 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4513    1.7966    0.1594 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5600    0.7002    0.0616 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0131   -0.6693    0.1886 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3406   -0.9432    0.4646 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8592   -2.2057    0.5751 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0351   -3.3005    0.4017 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7527   -4.8944    0.5407 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.7118   -3.0613    0.1253 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2047   -1.7664    0.0179 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3051    0.2903   -1.5971 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5937   -0.2334   -1.7641 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5999   -0.1290    0.8336 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5370   -1.4883    0.0020 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0879   -1.8207    1.0607 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5935   -0.2955    1.4454 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3356    0.6469    1.7042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4984    1.7512    0.3374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0420   -0.1366    0.6084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9075   -2.3606    0.7949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0759   -3.9252   -0.0133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1682   -1.6478   -0.1902 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7192    0.4250   -2.4673 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9675   -0.4985   -2.7608 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
 10 13  1  0
  9 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 19 21  1  0
 21 22  2  0
  6 23  1  0
 23 24  2  0
 24  3  1  0
 15  7  1  0
 22 16  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  4 28  1  0
  5 29  1  0
 14 30  1  0
 17 31  1  0
 18 32  1  0
 21 33  1  0
 22 34  1  0
 23 35  1  0
 24 36  1  0
M  END

  Mrv1652309112120332D          

 24 26  0  0  0  0            999 V2000
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   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
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    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
    0.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3819   -1.7224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -2.5070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -2.5070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0470   -1.7224    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1830   -3.1745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6679   -3.8419    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8504   -2.6896    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.4845   -3.6594    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.1665   -1.4675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3381   -0.6605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1227   -0.4056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7358   -0.9576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5642   -1.7646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7796   -2.0195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5204   -0.7027    0.0000 Cl  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  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  3  8  1  0  0  0  0
  6  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
  9 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 10 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 18 23  1  0  0  0  0
 21 24  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0257536

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=CC=C(C=C1)N1N=C(C=C1C1=CC=C(Cl)C=C1)C(F)(F)F

> <INCHI_IDENTIFIER>
InChI=1S/C17H12ClF3N2O/c1-24-14-8-6-13(7-9-14)23-15(10-16(22-23)17(19,20)21)11-2-4-12(18)5-3-11/h2-10H,1H3

> <INCHI_KEY>
PQUGCKBLVKJMNT-UHFFFAOYSA-N

> <FORMULA>
C17H12ClF3N2O

> <MOLECULAR_WEIGHT>
352.74

> <EXACT_MASS>
352.0590252

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
36

> <JCHEM_AVERAGE_POLARIZABILITY>
32.167466158617515

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-(4-chlorophenyl)-1-(4-methoxyphenyl)-3-(trifluoromethyl)-1H-pyrazole

> <ALOGPS_LOGP>
5.21

> <JCHEM_LOGP>
5.336363026

> <ALOGPS_LOGS>
-5.64

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
0.05684908533683397

> <JCHEM_POLAR_SURFACE_AREA>
27.05

> <JCHEM_REFRACTIVITY>
86.3031

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.03e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-(4-chlorophenyl)-1-(4-methoxyphenyl)-3-(trifluoromethyl)pyrazole

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0257536
     RDKit          3D
5-(4-Chlorophenyl)-1-(4-methoxyphenyl)-3-(trifluoromethyl)-1H-pyrazole
 36 38  0  0  0  0  0  0  0  0999 V2000
    5.5412   -1.1240    0.3170 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7173   -0.9511   -0.8157 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4320   -0.4424   -0.6844 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9599   -0.1197    0.5873 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7028    0.3916    0.7309 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8567    0.6105   -0.3293 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3920    1.2270   -0.1590 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4773    2.5866   -0.2063 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7603    2.9625   -0.0068 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3024    4.3376    0.0244 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8848    4.9563    1.1613 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6758    4.2857   -0.0644 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8361    5.0452   -1.0840 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4513    1.7966    0.1594 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5600    0.7002    0.0616 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0131   -0.6693    0.1886 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3406   -0.9432    0.4646 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8592   -2.2057    0.5751 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0351   -3.3005    0.4017 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7527   -4.8944    0.5407 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.7118   -3.0613    0.1253 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2047   -1.7664    0.0179 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3051    0.2903   -1.5971 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5937   -0.2334   -1.7641 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5999   -0.1290    0.8336 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5370   -1.4883    0.0020 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0879   -1.8207    1.0607 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5935   -0.2955    1.4454 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3356    0.6469    1.7042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4984    1.7512    0.3374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0420   -0.1366    0.6084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9075   -2.3606    0.7949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0759   -3.9252   -0.0133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1682   -1.6478   -0.1902 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7192    0.4250   -2.4673 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9675   -0.4985   -2.7608 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
 10 13  1  0
  9 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 19 21  1  0
 21 22  2  0
  6 23  1  0
 23 24  2  0
 24  3  1  0
 15  7  1  0
 22 16  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  4 28  1  0
  5 29  1  0
 14 30  1  0
 17 31  1  0
 18 32  1  0
 21 33  1  0
 22 34  1  0
 23 35  1  0
 24 36  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       0.000   4.620   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       1.334   3.850   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.000  -0.000   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM    9  N   UNK     0       1.334  -2.310   0.000  0.00  0.00           N+0
HETATM   10  C   UNK     0       2.580  -3.215   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.104  -4.680   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.564  -4.680   0.000  0.00  0.00           C+0
HETATM   13  N   UNK     0       0.088  -3.215   0.000  0.00  0.00           N+0
HETATM   14  C   UNK     0      -0.342  -5.926   0.000  0.00  0.00           C+0
HETATM   15  F   UNK     0      -1.247  -7.172   0.000  0.00  0.00           F+0
HETATM   16  F   UNK     0      -1.587  -5.021   0.000  0.00  0.00           F+0
HETATM   17  F   UNK     0       0.904  -6.831   0.000  0.00  0.00           F+0
HETATM   18  C   UNK     0       4.044  -2.739   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       4.364  -1.233   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       5.829  -0.757   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       6.973  -1.788   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       6.653  -3.294   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       5.189  -3.770   0.000  0.00  0.00           C+0
HETATM   24 Cl   UNK     0       8.438  -1.312   0.000  0.00  0.00          Cl+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    8                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7    9                                                  
CONECT    7    6    8                                                       
CONECT    8    7    3                                                       
CONECT    9    6   10   13                                                  
CONECT   10    9   11   18                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   14                                                  
CONECT   13   12    9                                                       
CONECT   14   12   15   16   17                                             
CONECT   15   14                                                            
CONECT   16   14                                                            
CONECT   17   14                                                            
CONECT   18   10   19   23                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22   24                                                  
CONECT   22   21   23                                                       
CONECT   23   22   18                                                       
CONECT   24   21                                                            
MASTER        0    0    0    0    0    0    0    0   24    0   52    0
END

COMPND    HMDB0257536
HETATM    1  C1  UNL     1       5.541  -1.124   0.317  1.00  0.00           C  
HETATM    2  O1  UNL     1       4.717  -0.951  -0.816  1.00  0.00           O  
HETATM    3  C2  UNL     1       3.432  -0.442  -0.684  1.00  0.00           C  
HETATM    4  C3  UNL     1       2.960  -0.120   0.587  1.00  0.00           C  
HETATM    5  C4  UNL     1       1.703   0.392   0.731  1.00  0.00           C  
HETATM    6  C5  UNL     1       0.857   0.610  -0.329  1.00  0.00           C  
HETATM    7  N1  UNL     1      -0.392   1.227  -0.159  1.00  0.00           N  
HETATM    8  N2  UNL     1      -0.477   2.587  -0.206  1.00  0.00           N  
HETATM    9  C6  UNL     1      -1.760   2.963  -0.007  1.00  0.00           C  
HETATM   10  C7  UNL     1      -2.302   4.338   0.024  1.00  0.00           C  
HETATM   11  F1  UNL     1      -1.885   4.956   1.161  1.00  0.00           F  
HETATM   12  F2  UNL     1      -3.676   4.286  -0.064  1.00  0.00           F  
HETATM   13  F3  UNL     1      -1.836   5.045  -1.084  1.00  0.00           F  
HETATM   14  C8  UNL     1      -2.451   1.797   0.159  1.00  0.00           C  
HETATM   15  C9  UNL     1      -1.560   0.700   0.062  1.00  0.00           C  
HETATM   16  C10 UNL     1      -2.013  -0.669   0.189  1.00  0.00           C  
HETATM   17  C11 UNL     1      -3.341  -0.943   0.465  1.00  0.00           C  
HETATM   18  C12 UNL     1      -3.859  -2.206   0.575  1.00  0.00           C  
HETATM   19  C13 UNL     1      -3.035  -3.300   0.402  1.00  0.00           C  
HETATM   20 CL1  UNL     1      -3.753  -4.894   0.541  1.00  0.00          CL  
HETATM   21  C14 UNL     1      -1.712  -3.061   0.125  1.00  0.00           C  
HETATM   22  C15 UNL     1      -1.205  -1.766   0.018  1.00  0.00           C  
HETATM   23  C16 UNL     1       1.305   0.290  -1.597  1.00  0.00           C  
HETATM   24  C17 UNL     1       2.594  -0.233  -1.764  1.00  0.00           C  
HETATM   25  H1  UNL     1       5.600  -0.129   0.834  1.00  0.00           H  
HETATM   26  H2  UNL     1       6.537  -1.488   0.002  1.00  0.00           H  
HETATM   27  H3  UNL     1       5.088  -1.821   1.061  1.00  0.00           H  
HETATM   28  H4  UNL     1       3.593  -0.295   1.445  1.00  0.00           H  
HETATM   29  H5  UNL     1       1.336   0.647   1.704  1.00  0.00           H  
HETATM   30  H6  UNL     1      -3.498   1.751   0.337  1.00  0.00           H  
HETATM   31  H7  UNL     1      -4.042  -0.137   0.608  1.00  0.00           H  
HETATM   32  H8  UNL     1      -4.908  -2.361   0.795  1.00  0.00           H  
HETATM   33  H9  UNL     1      -1.076  -3.925  -0.013  1.00  0.00           H  
HETATM   34  H10 UNL     1      -0.168  -1.648  -0.190  1.00  0.00           H  
HETATM   35  H11 UNL     1       0.719   0.425  -2.467  1.00  0.00           H  
HETATM   36  H12 UNL     1       2.967  -0.499  -2.761  1.00  0.00           H  
CONECT    1    2   25   26   27
CONECT    2    3
CONECT    3    4    4   24
CONECT    4    5   28
CONECT    5    6    6   29
CONECT    6    7   23
CONECT    7    8   15
CONECT    8    9    9
CONECT    9   10   14
CONECT   10   11   12   13
CONECT   14   15   15   30
CONECT   15   16
CONECT   16   17   17   22
CONECT   17   18   31
CONECT   18   19   19   32
CONECT   19   20   21
CONECT   21   22   22   33
CONECT   22   34
CONECT   23   24   24   35
CONECT   24   36
END

HMDB0257536
     RDKit          3D
5-(4-Chlorophenyl)-1-(4-methoxyphenyl)-3-(trifluoromethyl)-1H-pyrazole
 36 38  0  0  0  0  0  0  0  0999 V2000
    5.5412   -1.1240    0.3170 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7173   -0.9511   -0.8157 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4320   -0.4424   -0.6844 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9599   -0.1197    0.5873 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7028    0.3916    0.7309 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8567    0.6105   -0.3293 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3920    1.2270   -0.1590 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4773    2.5866   -0.2063 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7603    2.9625   -0.0068 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3024    4.3376    0.0244 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8848    4.9563    1.1613 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6758    4.2857   -0.0644 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8361    5.0452   -1.0840 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4513    1.7966    0.1594 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5600    0.7002    0.0616 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0131   -0.6693    0.1886 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3406   -0.9432    0.4646 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8592   -2.2057    0.5751 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0351   -3.3005    0.4017 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7527   -4.8944    0.5407 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.7118   -3.0613    0.1253 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2047   -1.7664    0.0179 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3051    0.2903   -1.5971 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5937   -0.2334   -1.7641 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5999   -0.1290    0.8336 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5370   -1.4883    0.0020 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0879   -1.8207    1.0607 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5935   -0.2955    1.4454 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3356    0.6469    1.7042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4984    1.7512    0.3374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0420   -0.1366    0.6084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9075   -2.3606    0.7949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0759   -3.9252   -0.0133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1682   -1.6478   -0.1902 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7192    0.4250   -2.4673 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9675   -0.4985   -2.7608 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
 10 13  1  0
  9 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 19 21  1  0
 21 22  2  0
  6 23  1  0
 23 24  2  0
 24  3  1  0
 15  7  1  0
 22 16  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  4 28  1  0
  5 29  1  0
 14 30  1  0
 17 31  1  0
 18 32  1  0
 21 33  1  0
 22 34  1  0
 23 35  1  0
 24 36  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
5-(4-Chlorophenyl)-1-(4-methoxyphenyl)-3-trifluoromethylpyrazole	ChEBI
SC 560	ChEBI
SC-560	ChEBI

Chemical Formula

C₁₇H₁₂ClF₃N₂O

Average Molecular Weight

352.74

Monoisotopic Molecular Weight

352.0590252

IUPAC Name

5-(4-chlorophenyl)-1-(4-methoxyphenyl)-3-(trifluoromethyl)-1H-pyrazole

Traditional Name

5-(4-chlorophenyl)-1-(4-methoxyphenyl)-3-(trifluoromethyl)pyrazole

CAS Registry Number

Not Available

SMILES

COC1=CC=C(C=C1)N1N=C(C=C1C1=CC=C(Cl)C=C1)C(F)(F)F

InChI Identifier

InChI=1S/C17H12ClF3N2O/c1-24-14-8-6-13(7-9-14)23-15(10-16(22-23)17(19,20)21)11-2-4-12(18)5-3-11/h2-10H,1H3

InChI Key

PQUGCKBLVKJMNT-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
Methoxyaniline
Phenoxy compound
Anisole
Methoxybenzene
Phenol ether
Alkyl aryl ether
Chlorobenzene
Halobenzene
Aryl chloride
Aryl halide
Monocyclic benzene moiety
Benzenoid
Heteroaromatic compound
Azacycle
Ether
Organohalogen compound
Organonitrogen compound
Alkyl fluoride
Organooxygen compound
Organic nitrogen compound
Hydrocarbon derivative
Organopnictogen compound
Organic oxygen compound
Alkyl halide
Organochloride
Organofluoride
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

organofluorine compound (CHEBI:76274 )
pyrazoles (CHEBI:76274 )
aromatic ether (CHEBI:76274 )
organochlorine compound (CHEBI:76274 )

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	5.21	ALOGPS
logP	5.34	ChemAxon
logS	-5.6	ALOGPS
pKa (Strongest Basic)	0.057	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	27.05 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	86.3 m³·mol⁻¹	ChemAxon
Polarizability	32.17 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	175.046	30932474
DeepCCS	[M-H]-	172.688	30932474
DeepCCS	[M-2H]-	206.789	30932474
DeepCCS	[M+Na]+	182.017	30932474
AllCCS	[M+H]+	176.5	32859911
AllCCS	[M+H-H2O]+	173.3	32859911
AllCCS	[M+NH4]+	179.5	32859911
AllCCS	[M+Na]+	180.4	32859911
AllCCS	[M-H]-	165.0	32859911
AllCCS	[M+Na-2H]-	163.5	32859911
AllCCS	[M+HCOO]-	162.0	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
5-(4-Chlorophenyl)-1-(4-methoxyphenyl)-3-(trifluoromethyl)-1H-pyrazole	COC1=CC=C(C=C1)N1N=C(C=C1C1=CC=C(Cl)C=C1)C(F)(F)F	3181.0	Standard polar	33892256
5-(4-Chlorophenyl)-1-(4-methoxyphenyl)-3-(trifluoromethyl)-1H-pyrazole	COC1=CC=C(C=C1)N1N=C(C=C1C1=CC=C(Cl)C=C1)C(F)(F)F	2256.7	Standard non polar	33892256
5-(4-Chlorophenyl)-1-(4-methoxyphenyl)-3-(trifluoromethyl)-1H-pyrazole	COC1=CC=C(C=C1)N1N=C(C=C1C1=CC=C(Cl)C=C1)C(F)(F)F	2288.6	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 - 5-(4-Chlorophenyl)-1-(4-methoxyphenyl)-3-(trifluoromethyl)-1H-pyrazole GC-MS (Non-derivatized) - 70eV, Positive	splash10-0apr-0956000000-1591f380ff48bcdd794f	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5-(4-Chlorophenyl)-1-(4-methoxyphenyl)-3-(trifluoromethyl)-1H-pyrazole GC-MS (Non-derivatized) - 70eV, Positive	Not Available	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

3512137

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

4306515

PDB ID

Not Available

ChEBI ID

76274

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 5-(4-Chlorophenyl)-1-(4-methoxyphenyl)-3-(trifluoromethyl)-1H-pyrazole (HMDB0257536)

MOL for HMDB0257536 (5-(4-Chlorophenyl)-1-(4-methoxyphenyl)-3-(trifluoromethyl)-1H-pyrazole)

3D MOL for HMDB0257536 (5-(4-Chlorophenyl)-1-(4-methoxyphenyl)-3-(trifluoromethyl)-1H-pyrazole)

3D SDF for HMDB0257536 (5-(4-Chlorophenyl)-1-(4-methoxyphenyl)-3-(trifluoromethyl)-1H-pyrazole)

3D-SDF for HMDB0257536 (5-(4-Chlorophenyl)-1-(4-methoxyphenyl)-3-(trifluoromethyl)-1H-pyrazole)

PDB for HMDB0257536 (5-(4-Chlorophenyl)-1-(4-methoxyphenyl)-3-(trifluoromethyl)-1H-pyrazole)

3D PDB for HMDB0257536 (5-(4-Chlorophenyl)-1-(4-methoxyphenyl)-3-(trifluoromethyl)-1H-pyrazole)

SMILES for HMDB0257536 (5-(4-Chlorophenyl)-1-(4-methoxyphenyl)-3-(trifluoromethyl)-1H-pyrazole)

INCHI for HMDB0257536 (5-(4-Chlorophenyl)-1-(4-methoxyphenyl)-3-(trifluoromethyl)-1H-pyrazole)

Structure for HMDB0257536 (5-(4-Chlorophenyl)-1-(4-methoxyphenyl)-3-(trifluoromethyl)-1H-pyrazole)

3D Structure for HMDB0257536 (5-(4-Chlorophenyl)-1-(4-methoxyphenyl)-3-(trifluoromethyl)-1H-pyrazole)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra