Molecule ID: 72666

IUPAC Name: N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)formamide

Description: The molecule is a pyrazolone that is 1,2-dihydro-3H-pyrazol-3-one substituted by a formaylamino group at position 4, methyl groups at positions 1 and 5 and a phenyl group at position 2. It is a metabolite of aminophenazone. It has a role as a marine xenobiotic metabolite and a drug metabolite. It is a pyrazolone and a member of formamides.

SMILES: Cc1c(N=CO)c(=O)n(-c2ccccc2)n1C

SELFIES: [C][C][=C][Branch1][Ring2][N][=C][O][C][=Branch1][C][=O][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][#C][C]

InChI: 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)

Molecular Properties:
- Polar Surface Area: 52.6 Ų
- LogP: 0.0