3-(3-methyl-5-oxo-2,5-dihydro-1H-pyrazol-1-yl)benzene-1-sulfonamide

• ChemBase ID: 53277
• Molecular Formular: C10H11N3O3S
• Molecular Mass: 253.27764
• Monoisotopic Mass: 253.05211223
• SMILES: n1([nH]c(cc1=O)C)c1cc(ccc1)S(=O)(=O)N
• Canonical SMILES: Cc1[nH]n(c(=O)c1)c1cccc(c1)S(=O)(=O)N
• InChI: InChI=1S/C10H11N3O3S/c1-7-5-10(14)13(12-7)8-3-2-4-9(6-8)17(11,15)16/h2-6,12H,1H3,(H2,11,15,16)
• InChIKey: PPEKQURPUIEILH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-methyl-5-oxo-2,5-dihydro-1H-pyrazol-1-yl)benzene-1-sulfonamide
• IUPAC Traditional name: 3-(3-methyl-5-oxo-2H-pyrazol-1-yl)benzenesulfonamide
• Synonyms: 3-(3-Methyl-5-oxo-2,5-dihydro-1H-pyrazol-1-yl)-benzenesulfonamide

Database IDs

• CAS Number: 89-29-2
• MDL Number: MFCD00059718
• PubChem SID: 162058040
• PubChem CID: 20067040

CALCULATED PROPERTIES

• Acid pKa: 8.246111
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.11782287
• LogD (pH = 7.4): -0.17132369
• Log P: -0.11709147
• Molar Refractivity: 74.2929 cm^3
• Polarizability: 24.400633 Å^3
• Polar Surface Area: 92.5 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%