4-(3,5-dimethyl-1H-pyrazol-1-yl)benzene-1-sulfonamide

• ChemBase ID: 229062
• Molecular Formular: C11H13N3O2S
• Molecular Mass: 251.30482
• Monoisotopic Mass: 251.07284767
• SMILES: n1(nc(cc1C)C)c1ccc(S(=O)(=O)N)cc1
• Canonical SMILES: Cc1nn(c(c1)C)c1ccc(cc1)S(=O)(=O)N
• InChI: InChI=1S/C11H13N3O2S/c1-8-7-9(2)14(13-8)10-3-5-11(6-4-10)17(12,15)16/h3-7H,1-2H3,(H2,12,15,16)
• InChIKey: BJJWJFXXXQZNIU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(3,5-dimethyl-1H-pyrazol-1-yl)benzene-1-sulfonamide
• IUPAC Traditional name: 4-(3,5-dimethylpyrazol-1-yl)benzenesulfonamide
• Synonyms: 4-(3,5-Dimethyl-pyrazol-1-yl)-benzenesulfonamide

Database IDs

• CAS Number: 955-15-7
• MDL Number: MFCD00206073
• PubChem SID: 164284972
• PubChem CID: 706169

CALCULATED PROPERTIES

• Acid pKa: 10.748973
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.99471
• LogD (pH = 7.4): 0.99583775
• Log P: 0.9960266
• Molar Refractivity: 66.3188 cm^3
• Polarizability: 26.210102 Å^3
• Polar Surface Area: 77.98 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 243 - 245°C
• Hydrophobicity(logP): 1.508

Product Information

• Purity: 95%