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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-10 23:26:59 UTC

Update Date

2021-09-26 22:55:30 UTC

HMDB ID

HMDB0246429

Secondary Accession Numbers

None

Metabolite Identification

Common Name

4-Formylaminoantipyrine

Description

4-formylaminoantipyrine, also known as N-antipyrinyl formamide, 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. 4-formylaminoantipyrine is a secondary metabolite. Secondary metabolites are metabolically or physiologically non-essential metabolites that may serve a role as defense or signalling molecules. In some cases they are simply molecules that arise from the incomplete metabolism of other secondary metabolites. Based on a literature review a small amount of articles have been published on 4-formylaminoantipyrine. This compound has been identified in human blood as reported by (PMID: 31557052 ). 4-formylaminoantipyrine is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 4-Formylaminoantipyrine 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

HMDB0246429
     RDKit          3D
4-Formylaminoantipyrine
 30 31  0  0  0  0  0  0  0  0999 V2000
   -2.7556   -1.9263    0.2035 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6931   -0.8894    0.2773 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8986    0.4144    0.6595 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1308    0.9690    1.0370 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9383    1.4578    0.1617 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5737    1.4291   -1.1632 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6612    1.0438    0.5931 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4579    2.2535    0.8738 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2418    0.1340    0.1838 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6266    0.4468    0.0063 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2979   -0.0623   -1.0886 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6281    0.2527   -1.2370 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2800    1.0536   -0.3225 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6318    1.5740    0.7789 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2979    1.2553    0.9232 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3738   -1.0212   -0.0051 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2443   -2.2544   -0.4461 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4113   -1.6563   -0.6490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3174   -1.8553    1.1795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3536   -2.9447    0.1511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8994    1.8908    0.4527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0039    2.0081   -1.8523 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7557   -0.6912   -1.7925 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1456   -0.1549   -2.1043 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3380    1.3080   -0.4345 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1406    2.2077    1.5057 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7594    1.6494    1.7799 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2896   -2.3602   -0.1313 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1027   -2.4146   -1.5518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3116   -3.1173    0.0246 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  3
  5  6  1  0
  3  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
  9 16  1  0
 16 17  1  0
 16  2  1  0
 15 10  1  0
  1 18  1  0
  1 19  1  0
  1 20  1  0
  5 21  1  0
  6 22  1  0
 11 23  1  0
 12 24  1  0
 13 25  1  0
 14 26  1  0
 15 27  1  0
 17 28  1  0
 17 29  1  0
 17 30  1  0
M  END


  Mrv1572004251603022D          

 17 18  0  0  0  0            999 V2000
    4.2032    2.0602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6486    0.3532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8839   -0.9817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7044   -1.0679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5484   -0.2280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1893   -0.4005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0333    0.4394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4656    3.5277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4186    1.8053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8538    0.3532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7512    2.2902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0837    1.8053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7512    3.1152    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1637    1.0206    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3387    1.0206    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4656    4.3527    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2991    2.0602    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  2  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  2  0  0  0  0
  9  1  1  0  0  0  0
 10  6  2  0  0  0  0
 10  7  1  0  0  0  0
 11  9  2  0  0  0  0
 12 11  1  0  0  0  0
 13  8  2  0  0  0  0
 13 11  1  0  0  0  0
 14  2  1  0  0  0  0
 14  9  1  0  0  0  0
 15 10  1  0  0  0  0
 15 12  1  0  0  0  0
 15 14  1  0  0  0  0
  8 16  1  4  0  0  0
 17 12  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0246429

> <DATABASE_NAME>
hmdb

> <SMILES>
CN1N(C(=O)C(N=CO)=C1C)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C12H13N3O2/c1-9-11(13-8-16)12(17)15(14(9)2)10-6-4-3-5-7-10/h3-8H,1-2H3,(H,13,16)

> <INCHI_KEY>
WSJBSKRPKADYRQ-UHFFFAOYSA-N

> <FORMULA>
C12H13N3O2

> <MOLECULAR_WEIGHT>
231.255

> <EXACT_MASS>
231.100776671

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
30

> <JCHEM_AVERAGE_POLARIZABILITY>
24.220846287908444

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)carboximidic acid

> <ALOGPS_LOGP>
0.50

> <JCHEM_LOGP>
0.9247186066666665

> <ALOGPS_LOGS>
-2.13

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.082678339223105

> <JCHEM_PKA_STRONGEST_BASIC>
0.975390823754564

> <JCHEM_POLAR_SURFACE_AREA>
56.14

> <JCHEM_REFRACTIVITY>
65.51670000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.72e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)carboximidic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0246429
     RDKit          3D
4-Formylaminoantipyrine
 30 31  0  0  0  0  0  0  0  0999 V2000
   -2.7556   -1.9263    0.2035 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6931   -0.8894    0.2773 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8986    0.4144    0.6595 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1308    0.9690    1.0370 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9383    1.4578    0.1617 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5737    1.4291   -1.1632 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6612    1.0438    0.5931 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4579    2.2535    0.8738 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2418    0.1340    0.1838 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6266    0.4468    0.0063 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2979   -0.0623   -1.0886 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6281    0.2527   -1.2370 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2800    1.0536   -0.3225 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6318    1.5740    0.7789 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2979    1.2553    0.9232 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3738   -1.0212   -0.0051 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2443   -2.2544   -0.4461 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4113   -1.6563   -0.6490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3174   -1.8553    1.1795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3536   -2.9447    0.1511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8994    1.8908    0.4527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0039    2.0081   -1.8523 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7557   -0.6912   -1.7925 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1456   -0.1549   -2.1043 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3380    1.3080   -0.4345 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1406    2.2077    1.5057 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7594    1.6494    1.7799 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2896   -2.3602   -0.1313 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1027   -2.4146   -1.5518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3116   -3.1173    0.0246 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  3
  5  6  1  0
  3  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
  9 16  1  0
 16 17  1  0
 16  2  1  0
 15 10  1  0
  1 18  1  0
  1 19  1  0
  1 20  1  0
  5 21  1  0
  6 22  1  0
 11 23  1  0
 12 24  1  0
 13 25  1  0
 14 26  1  0
 15 27  1  0
 17 28  1  0
 17 29  1  0
 17 30  1  0
M  END

HEADER    PROTEIN                                 25-APR-16   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   25-APR-16         0                                  
HETATM    1  C   UNK     0       7.846   3.846   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.811   0.659   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.650  -1.832   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.182  -1.993   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.024  -0.426   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.087  -0.748   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.929   0.820   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.469   6.585   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       6.381   3.370   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       3.460   0.659   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.136   4.275   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       3.890   3.370   0.000  0.00  0.00           C+0
HETATM   13  N   UNK     0       5.136   5.815   0.000  0.00  0.00           N+0
HETATM   14  N   UNK     0       5.906   1.905   0.000  0.00  0.00           N+0
HETATM   15  N   UNK     0       4.366   1.905   0.000  0.00  0.00           N+0
HETATM   16  O   UNK     0       6.469   8.125   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0       2.425   3.846   0.000  0.00  0.00           O+0
CONECT    1    9                                                            
CONECT    2   14                                                            
CONECT    3    4    5                                                       
CONECT    4    3    6                                                       
CONECT    5    3    7                                                       
CONECT    6    4   10                                                       
CONECT    7    5   10                                                       
CONECT    8   13   16                                                       
CONECT    9    1   11   14                                                  
CONECT   10    6    7   15                                                  
CONECT   11    9   12   13                                                  
CONECT   12   11   15   17                                                  
CONECT   13    8   11                                                       
CONECT   14    2    9   15                                                  
CONECT   15   10   12   14                                                  
CONECT   16    8                                                            
CONECT   17   12                                                            
MASTER        0    0    0    0    0    0    0    0   17    0   36    0
END

COMPND    HMDB0246429
HETATM    1  C1  UNL     1      -2.756  -1.926   0.203  1.00  0.00           C  
HETATM    2  C2  UNL     1      -1.693  -0.889   0.277  1.00  0.00           C  
HETATM    3  C3  UNL     1      -1.899   0.414   0.660  1.00  0.00           C  
HETATM    4  N1  UNL     1      -3.131   0.969   1.037  1.00  0.00           N  
HETATM    5  C4  UNL     1      -3.938   1.458   0.162  1.00  0.00           C  
HETATM    6  O1  UNL     1      -3.574   1.429  -1.163  1.00  0.00           O  
HETATM    7  C5  UNL     1      -0.661   1.044   0.593  1.00  0.00           C  
HETATM    8  O2  UNL     1      -0.458   2.253   0.874  1.00  0.00           O  
HETATM    9  N2  UNL     1       0.242   0.134   0.184  1.00  0.00           N  
HETATM   10  C6  UNL     1       1.627   0.447   0.006  1.00  0.00           C  
HETATM   11  C7  UNL     1       2.298  -0.062  -1.089  1.00  0.00           C  
HETATM   12  C8  UNL     1       3.628   0.253  -1.237  1.00  0.00           C  
HETATM   13  C9  UNL     1       4.280   1.054  -0.322  1.00  0.00           C  
HETATM   14  C10 UNL     1       3.632   1.574   0.779  1.00  0.00           C  
HETATM   15  C11 UNL     1       2.298   1.255   0.923  1.00  0.00           C  
HETATM   16  N3  UNL     1      -0.374  -1.021  -0.005  1.00  0.00           N  
HETATM   17  C12 UNL     1       0.244  -2.254  -0.446  1.00  0.00           C  
HETATM   18  H1  UNL     1      -3.411  -1.656  -0.649  1.00  0.00           H  
HETATM   19  H2  UNL     1      -3.317  -1.855   1.179  1.00  0.00           H  
HETATM   20  H3  UNL     1      -2.354  -2.945   0.151  1.00  0.00           H  
HETATM   21  H4  UNL     1      -4.899   1.891   0.453  1.00  0.00           H  
HETATM   22  H5  UNL     1      -4.004   2.008  -1.852  1.00  0.00           H  
HETATM   23  H6  UNL     1       1.756  -0.691  -1.792  1.00  0.00           H  
HETATM   24  H7  UNL     1       4.146  -0.155  -2.104  1.00  0.00           H  
HETATM   25  H8  UNL     1       5.338   1.308  -0.435  1.00  0.00           H  
HETATM   26  H9  UNL     1       4.141   2.208   1.506  1.00  0.00           H  
HETATM   27  H10 UNL     1       1.759   1.649   1.780  1.00  0.00           H  
HETATM   28  H11 UNL     1       1.290  -2.360  -0.131  1.00  0.00           H  
HETATM   29  H12 UNL     1       0.103  -2.415  -1.552  1.00  0.00           H  
HETATM   30  H13 UNL     1      -0.312  -3.117   0.025  1.00  0.00           H  
CONECT    1    2   18   19   20
CONECT    2    3    3   16
CONECT    3    4    7
CONECT    4    5    5
CONECT    5    6   21
CONECT    6   22
CONECT    7    8    8    9
CONECT    9   10   16
CONECT   10   11   11   15
CONECT   11   12   23
CONECT   12   13   13   24
CONECT   13   14   25
CONECT   14   15   15   26
CONECT   15   27
CONECT   16   17
CONECT   17   28   29   30
END

HMDB0246429
     RDKit          3D
4-Formylaminoantipyrine
 30 31  0  0  0  0  0  0  0  0999 V2000
   -2.7556   -1.9263    0.2035 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6931   -0.8894    0.2773 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8986    0.4144    0.6595 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1308    0.9690    1.0370 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9383    1.4578    0.1617 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5737    1.4291   -1.1632 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6612    1.0438    0.5931 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4579    2.2535    0.8738 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2418    0.1340    0.1838 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6266    0.4468    0.0063 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2979   -0.0623   -1.0886 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6281    0.2527   -1.2370 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2800    1.0536   -0.3225 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6318    1.5740    0.7789 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2979    1.2553    0.9232 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3738   -1.0212   -0.0051 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2443   -2.2544   -0.4461 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4113   -1.6563   -0.6490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3174   -1.8553    1.1795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3536   -2.9447    0.1511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8994    1.8908    0.4527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0039    2.0081   -1.8523 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7557   -0.6912   -1.7925 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1456   -0.1549   -2.1043 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3380    1.3080   -0.4345 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1406    2.2077    1.5057 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7594    1.6494    1.7799 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2896   -2.3602   -0.1313 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1027   -2.4146   -1.5518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3116   -3.1173    0.0246 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  3
  5  6  1  0
  3  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
  9 16  1  0
 16 17  1  0
 16  2  1  0
 15 10  1  0
  1 18  1  0
  1 19  1  0
  1 20  1  0
  5 21  1  0
  6 22  1  0
 11 23  1  0
 12 24  1  0
 13 25  1  0
 14 26  1  0
 15 27  1  0
 17 28  1  0
 17 29  1  0
 17 30  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
N-Antipyrinyl formamide	ChEBI
4-Formylaminoantipyrine	MeSH

Chemical Formula

C₁₂H₁₃N₃O₂

Average Molecular Weight

231.255

Monoisotopic Molecular Weight

231.100776671

IUPAC Name

N-(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)carboximidic acid

Traditional Name

N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)carboximidic acid

CAS Registry Number

Not Available

SMILES

CN1N(C(=O)C(N=CO)=C1C)C1=CC=CC=C1

InChI Identifier

InChI=1S/C12H13N3O2/c1-9-11(13-8-16)12(17)15(14(9)2)10-6-4-3-5-7-10/h3-8H,1-2H3,(H,13,16)

InChI Key

WSJBSKRPKADYRQ-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
Monocyclic benzene moiety
Benzenoid
Pyrazolinone
Heteroaromatic compound
Vinylogous amide
Lactam
Carboximidic acid
Carboximidic acid derivative
Azacycle
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Organic nitrogen compound
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Organic oxide
Organopnictogen compound
Organic oxygen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

formamides (CHEBI:83526 )
pyrazolone (CHEBI:83526 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	0.5	ALOGPS
logP	0.92	ChemAxon
logS	-2.1	ALOGPS
pKa (Strongest Acidic)	4.08	ChemAxon
pKa (Strongest Basic)	0.98	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	56.14 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	65.52 m³·mol⁻¹	ChemAxon
Polarizability	24.22 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	148.933	30932474
DeepCCS	[M-H]-	146.538	30932474
DeepCCS	[M-2H]-	179.805	30932474
DeepCCS	[M+Na]+	154.846	30932474
AllCCS	[M+H]+	151.8	32859911
AllCCS	[M+H-H2O]+	147.9	32859911
AllCCS	[M+NH4]+	155.5	32859911
AllCCS	[M+Na]+	156.5	32859911
AllCCS	[M-H]-	154.6	32859911
AllCCS	[M+Na-2H]-	154.5	32859911
AllCCS	[M+HCOO]-	154.5	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
4-Formylaminoantipyrine	CN1N(C(=O)C(N=CO)=C1C)C1=CC=CC=C1	3140.2	Standard polar	33892256
4-Formylaminoantipyrine	CN1N(C(=O)C(N=CO)=C1C)C1=CC=CC=C1	2012.5	Standard non polar	33892256
4-Formylaminoantipyrine	CN1N(C(=O)C(N=CO)=C1C)C1=CC=CC=C1	2203.9	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 - 4-Formylaminoantipyrine GC-MS (Non-derivatized) - 70eV, Positive	splash10-0v4i-3980000000-c4f6ae1b0fbefc101ac7	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-Formylaminoantipyrine GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-Formylaminoantipyrine GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-Formylaminoantipyrine GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental LC-MS/MS	LC-MS/MS Spectrum - 4-Formylaminoantipyrine 30V, Positive-QTOF	splash10-01q9-0090000000-75518b8b032f9049c287	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 4-Formylaminoantipyrine 30V, Positive-QTOF	splash10-01q9-0090000000-0001f3529b775eaa9171	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 4-Formylaminoantipyrine 15V, Positive-QTOF	splash10-001i-0090000000-a46174dc82b520088d83	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 4-Formylaminoantipyrine 15V, Positive-QTOF	splash10-001i-0090000000-3a918cd4089a1f8bfedd	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 4-Formylaminoantipyrine 75V, Positive-QTOF	splash10-0pc0-9400000000-dcabddd9389e7eae5bc9	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 4-Formylaminoantipyrine 50V, Positive-QTOF	splash10-00lr-0900000000-66756ea615fbd0a621ca	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 4-Formylaminoantipyrine 50V, Positive-QTOF	splash10-00o0-0900000000-7a2ddd5b674e00b9fb29	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 4-Formylaminoantipyrine 40V, Positive-QTOF	splash10-0561-0900000000-69914466a00db8b536ba	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 4-Formylaminoantipyrine 35V, Positive-QTOF	splash10-0ik9-0090000000-e1a820d18a306c43b856	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 4-Formylaminoantipyrine 90V, Positive-QTOF	splash10-0a7i-9200000000-2ee8d5cbfbf30df1e1c6	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 4-Formylaminoantipyrine 60V, Positive-QTOF	splash10-0zgi-9600000000-03fa2e1261fa9028492b	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 4-Formylaminoantipyrine 45V, Positive-QTOF	splash10-1159-9870000000-3a065c8d70a33a68e0f0	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 4-Formylaminoantipyrine 30V, Positive-QTOF	splash10-0002-0910000000-027bd17ad7e8c29cbd8d	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 4-Formylaminoantipyrine 75V, Positive-QTOF	splash10-0kai-9400000000-74b502de2b12c17c0934	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 4-Formylaminoantipyrine 90V, Positive-QTOF	splash10-0a7i-9200000000-4c673674e1cf13403c5b	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 4-Formylaminoantipyrine 40V, Positive-QTOF	splash10-003s-0900000000-ae1e35066092462b6ff5	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 4-Formylaminoantipyrine 80V, Negative-QTOF	splash10-001i-0090000000-6a69ba257a6da7244f6b	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 4-Formylaminoantipyrine 35V, Negative-QTOF	splash10-03di-0900000000-f2e8244299106fa69ba4	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 4-Formylaminoantipyrine 55V, Negative-QTOF	splash10-03di-0900000000-dd53832ff2657e676ba9	2021-09-20	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Formylaminoantipyrine 10V, Positive-QTOF	splash10-0ue9-0090000000-1fa944356be3e19ac94f	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Formylaminoantipyrine 20V, Positive-QTOF	splash10-0pb9-9160000000-a255287881304a5509a7	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Formylaminoantipyrine 40V, Positive-QTOF	splash10-0f89-9000000000-a0954318b7d9b5e2a403	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Formylaminoantipyrine 10V, Negative-QTOF	splash10-00di-6920000000-9c8c83dbd4fd2989a6be	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Formylaminoantipyrine 20V, Negative-QTOF	splash10-0ul0-9650000000-47282c860e11faa05266	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Formylaminoantipyrine 40V, Negative-QTOF	splash10-0006-9200000000-03abed38c2210cf8c0e3	2016-08-03	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

65525

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

83526

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 4-Formylaminoantipyrine (HMDB0246429)

MOL for HMDB0246429 (4-Formylaminoantipyrine)

3D MOL for HMDB0246429 (4-Formylaminoantipyrine)

3D SDF for HMDB0246429 (4-Formylaminoantipyrine)

3D-SDF for HMDB0246429 (4-Formylaminoantipyrine)

PDB for HMDB0246429 (4-Formylaminoantipyrine)

3D PDB for HMDB0246429 (4-Formylaminoantipyrine)

SMILES for HMDB0246429 (4-Formylaminoantipyrine)

INCHI for HMDB0246429 (4-Formylaminoantipyrine)

Structure for HMDB0246429 (4-Formylaminoantipyrine)

3D Structure for HMDB0246429 (4-Formylaminoantipyrine)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra