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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 07:00:10 UTC

Update Date

2021-09-26 23:01:13 UTC

HMDB ID

HMDB0250030

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Ethyl 3-(o-chlorophenyl)-5-methyl-1-phenyl-1h-pyrazole-4-carboxylate

Description

Ethyl 3-(o-chlorophenyl)-5-methyl-1-phenyl-1h-pyrazole-4-carboxylate, also known as eclpmppc CPD, 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 small amount of articles have been published on Ethyl 3-(o-chlorophenyl)-5-methyl-1-phenyl-1h-pyrazole-4-carboxylate. This compound has been identified in human blood as reported by (PMID: 31557052 ). Ethyl 3-(o-chlorophenyl)-5-methyl-1-phenyl-1h-pyrazole-4-carboxylate is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Ethyl 3-(o-chlorophenyl)-5-methyl-1-phenyl-1h-pyrazole-4-carboxylate 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

HMDB0250030
     RDKit          3D
Ethyl 3-(o-chlorophenyl)-5-methyl-1-phenyl-1h-pyrazole-4-carboxylate
 41 43  0  0  0  0  0  0  0  0999 V2000
    4.5512   -1.9937    0.0067 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1701   -0.7595   -0.7724 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7761   -0.5355   -0.7676 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0240   -0.3354    0.3557 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6036   -0.3480    1.4922 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5890   -0.1136    0.2557 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0466    1.0887    0.1208 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4864    2.4416    0.0365 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8130    2.7523    0.0729 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2477    4.0726   -0.0157 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3644    5.1176   -0.1432 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0205    4.8191   -0.1814 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4160    3.5078   -0.0937 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.2949    4.3095    0.0137 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6653    6.1514   -0.2144 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652309112109002D          

 24 26  0  0  0  0            999 V2000
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M  END
> <DATABASE_ID>
HMDB0250030

> <DATABASE_NAME>
hmdb

> <SMILES>
CCOC(=O)C1=C(C)N(N=C1C1=CC=CC=C1Cl)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C19H17ClN2O2/c1-3-24-19(23)17-13(2)22(14-9-5-4-6-10-14)21-18(17)15-11-7-8-12-16(15)20/h4-12H,3H2,1-2H3

> <INCHI_KEY>
IMGOFCSLEOVDKD-UHFFFAOYSA-N

> <FORMULA>
C19H17ClN2O2

> <MOLECULAR_WEIGHT>
340.81

> <EXACT_MASS>
340.0978555

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
41

> <JCHEM_AVERAGE_POLARIZABILITY>
35.99083250246241

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
ethyl 3-(2-chlorophenyl)-5-methyl-1-phenyl-1H-pyrazole-4-carboxylate

> <ALOGPS_LOGP>
4.52

> <JCHEM_LOGP>
5.256030928

> <ALOGPS_LOGS>
-5.09

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
1.3954129365598726

> <JCHEM_POLAR_SURFACE_AREA>
44.120000000000005

> <JCHEM_REFRACTIVITY>
95.91230000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.76e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ethyl 3-(2-chlorophenyl)-5-methyl-1-phenylpyrazole-4-carboxylate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0250030
     RDKit          3D
Ethyl 3-(o-chlorophenyl)-5-methyl-1-phenyl-1h-pyrazole-4-carboxylate
 41 43  0  0  0  0  0  0  0  0999 V2000
    4.5512   -1.9937    0.0067 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1701   -0.7595   -0.7724 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7761   -0.5355   -0.7676 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0240   -0.3354    0.3557 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6036   -0.3480    1.4922 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5890   -0.1136    0.2557 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0466    1.0887    0.1208 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4864    2.4416    0.0365 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8130    2.7523    0.0729 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2477    4.0726   -0.0157 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3644    5.1176   -0.1432 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0205    4.8191   -0.1814 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4160    3.5078   -0.0937 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1316    3.1487   -0.1442 Cl  0  0  0  0  0  0  0  0  0  0  0  0
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   -2.8240   -1.1715    0.1600 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6415   -1.0854   -0.9727 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8726   -1.7064   -1.0044 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3061   -2.4196    0.0873 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5030   -2.5170    1.2288 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2861   -1.8931    1.2375 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3788   -1.1363    0.2888 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0354   -2.5650    0.4266 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5673   -2.2945   -0.3229 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0       5.335  -0.000   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       2.667  -0.000   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       0.000  -0.000   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.580  -3.215   0.000  0.00  0.00           C+0
HETATM    8  N   UNK     0       2.104  -4.680   0.000  0.00  0.00           N+0
HETATM    9  N   UNK     0       0.564  -4.680   0.000  0.00  0.00           N+0
HETATM   10  C   UNK     0       0.088  -3.215   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.377  -2.739   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.697  -1.233   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -3.162  -0.757   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -4.306  -1.788   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -3.986  -3.294   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -2.521  -3.770   0.000  0.00  0.00           C+0
HETATM   17 Cl   UNK     0      -2.201  -5.276   0.000  0.00  0.00          Cl+0
HETATM   18  C   UNK     0       3.009  -5.926   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       4.540  -5.765   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       5.446  -7.011   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       4.819  -8.417   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       3.288  -8.578   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       2.382  -7.333   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       4.044  -2.739   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7   10                                                  
CONECT    7    6    8   24                                                  
CONECT    8    7    9   18                                                  
CONECT    9    8   10                                                       
CONECT   10    9    6   11                                                  
CONECT   11   10   12   16                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   11   17                                                  
CONECT   17   16                                                            
CONECT   18    8   19   23                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   18                                                       
CONECT   24    7                                                            
MASTER        0    0    0    0    0    0    0    0   24    0   52    0
END

COMPND    HMDB0250030
HETATM    1  C1  UNL     1       4.551  -1.994   0.007  1.00  0.00           C  
HETATM    2  C2  UNL     1       4.170  -0.759  -0.772  1.00  0.00           C  
HETATM    3  O1  UNL     1       2.776  -0.535  -0.768  1.00  0.00           O  
HETATM    4  C3  UNL     1       2.024  -0.335   0.356  1.00  0.00           C  
HETATM    5  O2  UNL     1       2.604  -0.348   1.492  1.00  0.00           O  
HETATM    6  C4  UNL     1       0.589  -0.114   0.256  1.00  0.00           C  
HETATM    7  C5  UNL     1      -0.047   1.089   0.121  1.00  0.00           C  
HETATM    8  C6  UNL     1       0.486   2.442   0.037  1.00  0.00           C  
HETATM    9  C7  UNL     1       1.813   2.752   0.073  1.00  0.00           C  
HETATM   10  C8  UNL     1       2.248   4.073  -0.016  1.00  0.00           C  
HETATM   11  C9  UNL     1       1.364   5.118  -0.143  1.00  0.00           C  
HETATM   12  C10 UNL     1       0.021   4.819  -0.181  1.00  0.00           C  
HETATM   13  C11 UNL     1      -0.416   3.508  -0.094  1.00  0.00           C  
HETATM   14 CL1  UNL     1      -2.132   3.149  -0.144  1.00  0.00          CL  
HETATM   15  N1  UNL     1      -1.382   0.780   0.075  1.00  0.00           N  
HETATM   16  N2  UNL     1      -1.558  -0.525   0.174  1.00  0.00           N  
HETATM   17  C12 UNL     1      -2.824  -1.172   0.160  1.00  0.00           C  
HETATM   18  C13 UNL     1      -3.642  -1.085  -0.973  1.00  0.00           C  
HETATM   19  C14 UNL     1      -4.873  -1.706  -1.004  1.00  0.00           C  
HETATM   20  C15 UNL     1      -5.306  -2.420   0.087  1.00  0.00           C  
HETATM   21  C16 UNL     1      -4.503  -2.517   1.229  1.00  0.00           C  
HETATM   22  C17 UNL     1      -3.286  -1.893   1.237  1.00  0.00           C  
HETATM   23  C18 UNL     1      -0.379  -1.136   0.289  1.00  0.00           C  
HETATM   24  C19 UNL     1      -0.035  -2.565   0.427  1.00  0.00           C  
HETATM   25  H1  UNL     1       5.567  -2.295  -0.323  1.00  0.00           H  
HETATM   26  H2  UNL     1       4.622  -1.801   1.100  1.00  0.00           H  
HETATM   27  H3  UNL     1       3.847  -2.830  -0.221  1.00  0.00           H  
HETATM   28  H4  UNL     1       4.750   0.102  -0.412  1.00  0.00           H  
HETATM   29  H5  UNL     1       4.463  -0.948  -1.830  1.00  0.00           H  
HETATM   30  H6  UNL     1       2.570   2.001   0.169  1.00  0.00           H  
HETATM   31  H7  UNL     1       3.295   4.310   0.014  1.00  0.00           H  
HETATM   32  H8  UNL     1       1.665   6.151  -0.214  1.00  0.00           H  
HETATM   33  H9  UNL     1      -0.745   5.594  -0.281  1.00  0.00           H  
HETATM   34  H10 UNL     1      -3.269  -0.516  -1.814  1.00  0.00           H  
HETATM   35  H11 UNL     1      -5.518  -1.654  -1.865  1.00  0.00           H  
HETATM   36  H12 UNL     1      -6.283  -2.913   0.064  1.00  0.00           H  
HETATM   37  H13 UNL     1      -4.865  -3.079   2.067  1.00  0.00           H  
HETATM   38  H14 UNL     1      -2.683  -1.992   2.152  1.00  0.00           H  
HETATM   39  H15 UNL     1      -0.806  -3.237   0.005  1.00  0.00           H  
HETATM   40  H16 UNL     1       0.216  -2.785   1.476  1.00  0.00           H  
HETATM   41  H17 UNL     1       0.909  -2.730  -0.162  1.00  0.00           H  
CONECT    1    2   25   26   27
CONECT    2    3   28   29
CONECT    3    4
CONECT    4    5    5    6
CONECT    6    7   23   23
CONECT    7    8   15   15
CONECT    8    9    9   13
CONECT    9   10   30
CONECT   10   11   11   31
CONECT   11   12   32
CONECT   12   13   13   33
CONECT   13   14
CONECT   15   16
CONECT   16   17   23
CONECT   17   18   18   22
CONECT   18   19   34
CONECT   19   20   20   35
CONECT   20   21   36
CONECT   21   22   22   37
CONECT   22   38
CONECT   23   24
CONECT   24   39   40   41
END

HMDB0250030
     RDKit          3D
Ethyl 3-(o-chlorophenyl)-5-methyl-1-phenyl-1h-pyrazole-4-carboxylate
 41 43  0  0  0  0  0  0  0  0999 V2000
    4.5512   -1.9937    0.0067 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1701   -0.7595   -0.7724 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7761   -0.5355   -0.7676 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0240   -0.3354    0.3557 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6036   -0.3480    1.4922 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5890   -0.1136    0.2557 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0466    1.0887    0.1208 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4864    2.4416    0.0365 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8130    2.7523    0.0729 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2477    4.0726   -0.0157 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3644    5.1176   -0.1432 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0205    4.8191   -0.1814 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4160    3.5078   -0.0937 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1316    3.1487   -0.1442 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.3815    0.7802    0.0747 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5576   -0.5245    0.1742 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8240   -1.1715    0.1600 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6415   -1.0854   -0.9727 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8726   -1.7064   -1.0044 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3061   -2.4196    0.0873 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5030   -2.5170    1.2288 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2861   -1.8931    1.2375 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3788   -1.1363    0.2888 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0354   -2.5650    0.4266 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5673   -2.2945   -0.3229 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6216   -1.8014    1.0999 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8475   -2.8303   -0.2205 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7499    0.1015   -0.4124 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4630   -0.9484   -1.8298 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5699    2.0012    0.1688 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2949    4.3095    0.0137 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6653    6.1514   -0.2144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7450    5.5937   -0.2812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2693   -0.5160   -1.8144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5184   -1.6538   -1.8648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2828   -2.9132    0.0643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8646   -3.0793    2.0666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6835   -1.9920    2.1515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8058   -3.2366    0.0053 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2155   -2.7853    1.4757 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9095   -2.7303   -0.1617 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
  7 15  2  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
 16 23  1  0
 23 24  1  0
 23  6  2  0
 13  8  1  0
 22 17  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  2 28  1  0
  2 29  1  0
  9 30  1  0
 10 31  1  0
 11 32  1  0
 12 33  1  0
 18 34  1  0
 19 35  1  0
 20 36  1  0
 21 37  1  0
 22 38  1  0
 24 39  1  0
 24 40  1  0
 24 41  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Ethyl 3-(O-chlorophenyl)-5-methyl-1-phenyl-1H-pyrazole-4-carboxylic acid	Generator
Ethyl 3-(2-chlorophenyl)-5-methyl-1-phenyl-1H-pyrazole-4-carboxylic acid	HMDB
EClPMPPC CPD	HMDB

Chemical Formula

C₁₉H₁₇ClN₂O₂

Average Molecular Weight

340.81

Monoisotopic Molecular Weight

340.0978555

IUPAC Name

ethyl 3-(2-chlorophenyl)-5-methyl-1-phenyl-1H-pyrazole-4-carboxylate

Traditional Name

ethyl 3-(2-chlorophenyl)-5-methyl-1-phenylpyrazole-4-carboxylate

CAS Registry Number

Not Available

SMILES

CCOC(=O)C1=C(C)N(N=C1C1=CC=CC=C1Cl)C1=CC=CC=C1

InChI Identifier

InChI=1S/C19H17ClN2O2/c1-3-24-19(23)17-13(2)22(14-9-5-4-6-10-14)21-18(17)15-11-7-8-12-16(15)20/h4-12H,3H2,1-2H3

InChI Key

IMGOFCSLEOVDKD-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
Pyrazole-4-carboxylic acid or derivatives
Chlorobenzene
Halobenzene
Aryl chloride
Aryl halide
Monocyclic benzene moiety
Benzenoid
Heteroaromatic compound
Vinylogous amide
Carboxylic acid ester
Carboxylic acid derivative
Azacycle
Organohalogen compound
Organooxygen compound
Organic nitrogen compound
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Organochloride
Organonitrogen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic 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	4.52	ALOGPS
logP	5.26	ChemAxon
logS	-5.1	ALOGPS
pKa (Strongest Basic)	1.4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	44.12 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	95.91 m³·mol⁻¹	ChemAxon
Polarizability	35.99 Å³	ChemAxon
Number of Rings	3	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+H]+	180.703	30932474
DeepCCS	[M-H]-	178.345	30932474
DeepCCS	[M-2H]-	212.58	30932474
DeepCCS	[M+Na]+	187.827	30932474

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Predicted by Siyang on May 30, 2022	20.5007 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	0.88 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	3055.7 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	646.8 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	252.2 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	365.5 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	484.4 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	856.1 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	883.8 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	87.3 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	1798.2 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	641.5 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	1884.3 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	573.1 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	573.4 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	475.6 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	449.6 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	16.0 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Ethyl 3-(o-chlorophenyl)-5-methyl-1-phenyl-1h-pyrazole-4-carboxylate	CCOC(=O)C1=C(C)N(N=C1C1=CC=CC=C1Cl)C1=CC=CC=C1	3853.9	Standard polar	33892256
Ethyl 3-(o-chlorophenyl)-5-methyl-1-phenyl-1h-pyrazole-4-carboxylate	CCOC(=O)C1=C(C)N(N=C1C1=CC=CC=C1Cl)C1=CC=CC=C1	2591.8	Standard non polar	33892256
Ethyl 3-(o-chlorophenyl)-5-methyl-1-phenyl-1h-pyrazole-4-carboxylate	CCOC(=O)C1=C(C)N(N=C1C1=CC=CC=C1Cl)C1=CC=CC=C1	2594.9	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 - Ethyl 3-(o-chlorophenyl)-5-methyl-1-phenyl-1h-pyrazole-4-carboxylate GC-MS (Non-derivatized) - 70eV, Positive	splash10-004i-7693000000-6fec94c9efb8e7784b52	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ethyl 3-(o-chlorophenyl)-5-methyl-1-phenyl-1h-pyrazole-4-carboxylate 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 - Ethyl 3-(o-chlorophenyl)-5-methyl-1-phenyl-1h-pyrazole-4-carboxylate 10V, Positive-QTOF	splash10-0007-0059000000-10ab2560fa1dc31caf7b	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ethyl 3-(o-chlorophenyl)-5-methyl-1-phenyl-1h-pyrazole-4-carboxylate 20V, Positive-QTOF	splash10-0002-0095000000-89fb906a9fbe49803b8a	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ethyl 3-(o-chlorophenyl)-5-methyl-1-phenyl-1h-pyrazole-4-carboxylate 40V, Positive-QTOF	splash10-02bk-1892000000-6a094efec15727983382	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ethyl 3-(o-chlorophenyl)-5-methyl-1-phenyl-1h-pyrazole-4-carboxylate 10V, Negative-QTOF	splash10-000i-0139000000-bb012d90ec0817081ccc	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ethyl 3-(o-chlorophenyl)-5-methyl-1-phenyl-1h-pyrazole-4-carboxylate 20V, Negative-QTOF	splash10-001u-7079000000-24e935e10e92285a0e7a	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ethyl 3-(o-chlorophenyl)-5-methyl-1-phenyl-1h-pyrazole-4-carboxylate 40V, Negative-QTOF	splash10-014i-3290000000-06516a4a96125575ef61	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

24712163

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

25014975

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 Ethyl 3-(o-chlorophenyl)-5-methyl-1-phenyl-1h-pyrazole-4-carboxylate (HMDB0250030)

MOL for HMDB0250030 (Ethyl 3-(o-chlorophenyl)-5-methyl-1-phenyl-1h-pyrazole-4-carboxylate)

3D MOL for HMDB0250030 (Ethyl 3-(o-chlorophenyl)-5-methyl-1-phenyl-1h-pyrazole-4-carboxylate)

3D SDF for HMDB0250030 (Ethyl 3-(o-chlorophenyl)-5-methyl-1-phenyl-1h-pyrazole-4-carboxylate)

3D-SDF for HMDB0250030 (Ethyl 3-(o-chlorophenyl)-5-methyl-1-phenyl-1h-pyrazole-4-carboxylate)

PDB for HMDB0250030 (Ethyl 3-(o-chlorophenyl)-5-methyl-1-phenyl-1h-pyrazole-4-carboxylate)

3D PDB for HMDB0250030 (Ethyl 3-(o-chlorophenyl)-5-methyl-1-phenyl-1h-pyrazole-4-carboxylate)

SMILES for HMDB0250030 (Ethyl 3-(o-chlorophenyl)-5-methyl-1-phenyl-1h-pyrazole-4-carboxylate)

INCHI for HMDB0250030 (Ethyl 3-(o-chlorophenyl)-5-methyl-1-phenyl-1h-pyrazole-4-carboxylate)

Structure for HMDB0250030 (Ethyl 3-(o-chlorophenyl)-5-methyl-1-phenyl-1h-pyrazole-4-carboxylate)

3D Structure for HMDB0250030 (Ethyl 3-(o-chlorophenyl)-5-methyl-1-phenyl-1h-pyrazole-4-carboxylate)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra