5-oxo-1-(4-sulfophenyl)-4,5-dihydro-1H-pyrazole-3-carboxylic acid

• ChemBase ID: 798648
• Molecular Formular: C10H8N2O6S
• Molecular Mass: 284.24532
• Monoisotopic Mass: 284.01030699
• SMILES: N1(N=C(CC1=O)C(=O)O)c1ccc(cc1)S(=O)(=O)O
• Canonical SMILES: O=C1CC(=NN1c1ccc(cc1)S(=O)(=O)O)C(=O)O
• InChI: InChI=1S/C10H8N2O6S/c13-9-5-8(10(14)15)11-12(9)6-1-3-7(4-2-6)19(16,17)18/h1-4H,5H2,(H,14,15)(H,16,17,18)
• InChIKey: TYCNXOAPQGVAQU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-oxo-1-(4-sulfophenyl)-4,5-dihydro-1H-pyrazole-3-carboxylic acid
• IUPAC Traditional name: 5-oxo-1-(4-sulfophenyl)-4H-pyrazole-3-carboxylic acid
• Synonyms: 4,5-dihydro-5-oxo-1-(4-sulfophenyl)-1h-pyrazole-3-carboxylic acid

Database IDs

• CAS Number: 118-47-8

CALCULATED PROPERTIES

• Acid pKa: -2.4345498
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -4.900615
• LogD (pH = 7.4): -5.23227
• Log P: 0.6672015
• Molar Refractivity: 61.9099 cm^3
• Polarizability: 24.27561 Å^3
• Polar Surface Area: 124.34 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%