Marvin  07161316342D          

  9  9  0  0  0  0            999 V2000
    5.5804   -8.0418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1602  -10.1345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9850  -10.1380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9080   -9.3493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2429   -9.3544    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5774   -8.8669    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6727  -10.8001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8525  -10.7106    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0053  -11.5551    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  3  5  2  0  0  0  0
  4  6  1  0  0  0  0
  5  6  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
M  END
> <ID>
CHEBI:74741

> <NAME>
1-methyl-pyrazole-4-carboxylic acid

> <DEFINITION>
A member of the class of pyrazoles that is N-methylpyrazole substituted by a carboxy group at position 4.

> <STAR>
3

> <IUPAC_NAME>
1-methyl-1H-pyrazole-4-carboxylic acid

> <FORMULA>
C5H6N2O2

> <MASS>
126.11330

> <MONOISOTOPIC_MASS>
126.04293

> <CHARGE>
0

> <SMILES>
Cn1cc(cn1)C(O)=O

> <INCHI>
InChI=1S/C5H6N2O2/c1-7-3-4(2-6-7)5(8)9/h2-3H,1H3,(H,8,9)

> <INCHIKEY>
UPPPWUOZCSMDTR-UHFFFAOYSA-N

> <REAXYS_REGISTRY_NUMBER>
114153

$$$$