4-(3-methyl-5-oxo-4,5-dihydro-1H-pyrazol-1-yl)benzene-1-sulfonamide

• ChemBase ID: 151983
• Molecular Formular: C10H11N3O3S
• Molecular Mass: 253.27764
• Monoisotopic Mass: 253.05211223
• SMILES: CC1=NN(C(=O)C1)c1ccc(cc1)S(=O)(=O)N
• Canonical SMILES: O=C1CC(=NN1c1ccc(cc1)S(=O)(=O)N)C
• InChI: InChI=1S/C10H11N3O3S/c1-7-6-10(14)13(12-7)8-2-4-9(5-3-8)17(11,15)16/h2-5H,6H2,1H3,(H2,11,15,16)
• InChIKey: GLOOJKUWIGSFGC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(3-methyl-5-oxo-4,5-dihydro-1H-pyrazol-1-yl)benzene-1-sulfonamide
• IUPAC Traditional name: 4-(3-methyl-5-oxo-4H-pyrazol-1-yl)benzenesulfonamide
• Synonyms: 3-Methyl-1-(4′-sulfoamidophenyl)-5-pyrazolone; 3-甲基-1-(4′-磺酰胺基苯基)-5-吡唑啉酮

Database IDs

• CAS Number: 13269-73-3
• EC Number: 236-265-6
• MDL Number: MFCD00044062
• PubChem SID: 162246129; 24880065
• PubChem CID: 83284

CALCULATED PROPERTIES

• Acid pKa: 10.070973
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.13272107
• LogD (pH = 7.4): 0.13191155
• Log P: 0.1327314
• Molar Refractivity: 61.6504 cm^3
• Polarizability: 24.238148 Å^3
• Polar Surface Area: 92.83 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 246-250 °C(lit.)

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Pharmacology Properties

• Gene Information: human ... CA2(760)

Product Information

• Purity: 95%
• Empirical Formula (Hill Notation): C10H11N3O3S

DETAILS

Sigma Aldrich - 562963

Packaging
25 g in glass bottle