Molecule ID: 3111

IUPAC Name: [(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-methylamino]methanesulfonic acid

Description: The molecule is a pyrazole that is antiipyrine substituted at C-4 by a methyl(sulfomethyl)amino group, the sodium salt of which, metamizole sodium, was widely used as a powerful analgesic and antipyretic, but withdrawn from many markets from the 1970s due to a risk of causing risk of causing agranulocytosis. It has a role as an antipyretic, an antirheumatic drug, a non-narcotic analgesic, a non-steroidal anti-inflammatory drug, a peripheral nervous system drug, a prodrug and a cyclooxygenase 3 inhibitor. It is a member of pyrazoles and an amino sulfonic acid. It derives from an antipyrine. It is a conjugate acid of a metamizole(1-).

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

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

InChI: InChI=1S/C13H17N3O4S/c1-10-12(14(2)9-21(18,19)20)13(17)16(15(10)3)11-7-5-4-6-8-11/h4-8H,9H2,1-3H3,(H,18,19,20)

Molecular Properties:
- Polar Surface Area: 89.5 Ų
- LogP: 0.0