Ketcher 10161621402D 1   1.00000     0.00000     0

 20 21  0     0  0            999 V2000
   12.8245   -5.9377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6338   -6.5245    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.1326   -4.9867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4419   -5.9362    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.1323   -4.9858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6347   -7.5241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7694   -8.0247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5008   -8.0232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7703   -9.0244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5017   -9.0228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6365   -9.5233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6332  -10.5244    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   14.6213   -4.1134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1107   -3.2540    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.6208   -4.1009    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9635   -5.4293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1563   -6.6811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0932   -5.9211    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9727   -4.4298    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.3674   -7.5135    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4  2  1  0     0  0
  5  3  1  0     0  0
  5  4  2  0     0  0
  7  6  1  0     0  0
  8  6  2  0     0  0
  9  7  2  0     0  0
 10  8  1  0     0  0
 11  9  1  0     0  0
 11 10  2  0     0  0
  2  6  1  0     0  0
 11 12  1  0     0  0
  5 13  1  0     0  0
 13 14  2  0     0  0
 13 15  1  0     0  0
 16  1  1  0     0  0
 17  1  1  0     0  0
 16 18  1  0     0  0
 16 19  2  0     0  0
  8 20  1  0     0  0
M  END
> <ID>
CHEBI:133764

> <NAME>
1-(2,4-dichlorophenyl)-5-methyl-4,5-dihydro-1H-pyrazole-3,5-dicarboxylic acid

> <DEFINITION>
A member of the class of pyrazoles that is 4,5-dihydro-1H-pyrazole substituted by a 2,4-dichlorophenyl group, carboxy group, carboxy group and methyl group at positions 1,3,5 and 5, respectively.

> <STAR>
3

> <IUPAC_NAME>
1-(2,4-dichlorophenyl)-5-methyl-4,5-dihydro-1H-pyrazole-3,5-dicarboxylic acid

> <FORMULA>
C12H10Cl2N2O4

> <MASS>
317.125

> <MONOISOTOPIC_MASS>
316.00176

> <CHARGE>
0

> <SMILES>
C1(N(N=C(C1)C(=O)O)C=2C=CC(=CC2Cl)Cl)(C(O)=O)C

> <INCHI>
InChI=1S/C12H10Cl2N2O4/c1-12(11(19)20)5-8(10(17)18)15-16(12)9-3-2-6(13)4-7(9)14/h2-4H,5H2,1H3,(H,17,18)(H,19,20)

> <INCHIKEY>
XEJNEDVTJPXRSM-UHFFFAOYSA-N

$$$$