Molecule ID: 4641

IUPAC Name: 4-butyl-1-(4-hydroxyphenyl)-2-phenylpyrazolidine-3,5-dione

Description: The molecule is a metabolite of phenylbutazone obtained by hydroxylation at position 4 of one of the phenyl rings. Commonly used (as its hydrate) to treat pain, swelling and stiffness associated with arthritis and gout, it was withdrawn from the market 1984 following association with blood dyscrasis and Stevens-Johnson syndrome. It has a role as a non-steroidal anti-inflammatory drug, a non-narcotic analgesic, an antipyretic, a gout suppressant, a drug metabolite, a xenobiotic metabolite, an antineoplastic agent and an antimicrobial agent. It is a member of pyrazolidines and a member of phenols. It derives from a phenylbutazone.

SMILES: CCCCC1C(=O)N(c2ccccc2)N(c2ccc(O)cc2)C1=O

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

InChI: InChI=1S/C19H20N2O3/c1-2-3-9-17-18(23)20(14-7-5-4-6-8-14)21(19(17)24)15-10-12-16(22)13-11-15/h4-8,10-13,17,22H,2-3,9H2,1H3

Molecular Properties:
- Polar Surface Area: 60.8 Ų
- LogP: 2.7