Molecule ID: 102831

IUPAC Name: 4-amino-5-oxo-1-(4-sulfophenyl)-4H-pyrazole-3-carboxylic acid

Description: The molecule is a 4,5-dihydropyrazole having p-sulfophenyl-, carboxy-, amino- and oxo substituents at the 1-, 3-, 4- and 5-positions respectively. It is a member of pyrazoles, a monocarboxylic acid, a sulfonic acid and an amino acid. It derives from an antipyrine.

SMILES: NC1C(=O)N(c2ccc(S(=O)(=O)O)cc2)N=C1C(=O)O

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

InChI: InChI=1S/C10H9N3O6S/c11-7-8(10(15)16)12-13(9(7)14)5-1-3-6(4-2-5)20(17,18)19/h1-4,7H,11H2,(H,15,16)(H,17,18,19)

Molecular Properties:
- Polar Surface Area: 159.0 Ų
- LogP: -2.9