Molecule ID: 6917852

IUPAC Name: calcium;2-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]acetate

Description: The molecule is an organic calcium salt having [3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]acetate as the counterion. It has a role as an antineoplastic agent, an EC 1.14.99.1 (prostaglandin-endoperoxide synthase) inhibitor, a non-narcotic analgesic and a non-steroidal anti-inflammatory drug. It contains a lonazolac(1-).

SMILES: O=C([O-])Cc1cn(-c2ccccc2)nc1-c1ccc(Cl)cc1.O=C([O-])Cc1cn(-c2ccccc2)nc1-c1ccc(Cl)cc1.[Ca+2]

SELFIES: [O][=C][Branch1][C][O-1][C][C][=C][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][Ring1][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1].[O][=C][Branch1][C][O-1][C][C][=C][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][Ring1][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1].[Ca+2]

InChI: InChI=1S/2C17H13ClN2O2.Ca/c2*18-14-8-6-12(7-9-14)17-13(10-16(21)22)11-20(19-17)15-4-2-1-3-5-15;/h2*1-9,11H,10H2,(H,21,22);/q;;+2/p-2

Molecular Properties:
- Polar Surface Area: 116.0 Ų
- LogP: nan