N-[1-(propan-2-yl)-1H-pyrazol-5-yl]benzenesulfonamide

• ChemBase ID: 251266
• Molecular Formular: C12H15N3O2S
• Molecular Mass: 265.3314
• Monoisotopic Mass: 265.08849774
• SMILES: S(=O)(=O)(Nc1n(ncc1)C(C)C)c1ccccc1
• Canonical SMILES: CC(n1nccc1NS(=O)(=O)c1ccccc1)C
• InChI: InChI=1S/C12H15N3O2S/c1-10(2)15-12(8-9-13-15)14-18(16,17)11-6-4-3-5-7-11/h3-10,14H,1-2H3
• InChIKey: KCRGZHIZBLOUJL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(propan-2-yl)-1H-pyrazol-5-yl]benzenesulfonamide
• IUPAC Traditional name: N-(2-isopropylpyrazol-3-yl)benzenesulfonamide
• Synonyms: N-(1-isopropyl-1H-pyrazol-5-yl)benzenesulfonamide

Database IDs

• MDL Number: MFCD07311403
• PubChem SID: 164307176
• PubChem CID: 4791928

CALCULATED PROPERTIES

• Acid pKa: 6.653125
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.7249464
• LogD (pH = 7.4): 1.1469187
• Log P: 1.7514452
• Molar Refractivity: 80.2143 cm^3
• Polarizability: 27.45467 Å^3
• Polar Surface Area: 63.99 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 16 - 18°C
• Hydrophobicity(logP): 1.842

Product Information

• Purity: 95%