N-(3,5-dimethyl-1H-pyrazol-4-yl)-1-phenylmethanesulfonamide

• ChemBase ID: 244559
• Molecular Formular: C12H15N3O2S
• Molecular Mass: 265.3314
• Monoisotopic Mass: 265.08849774
• SMILES: c1(c([nH]nc1C)C)NS(=O)(=O)Cc1ccccc1
• Canonical SMILES: Cc1[nH]nc(c1NS(=O)(=O)Cc1ccccc1)C
• InChI: InChI=1S/C12H15N3O2S/c1-9-12(10(2)14-13-9)15-18(16,17)8-11-6-4-3-5-7-11/h3-7,15H,8H2,1-2H3,(H,13,14)
• InChIKey: NDZOTRBZRZZDFA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3,5-dimethyl-1H-pyrazol-4-yl)-1-phenylmethanesulfonamide
• IUPAC Traditional name: N-(3,5-dimethyl-1H-pyrazol-4-yl)-1-phenylmethanesulfonamide
• Synonyms: N-(3,5-dimethyl-1H-pyrazol-4-yl)-1-phenylmethanesulfonamide

Database IDs

• MDL Number: MFCD12076576
• PubChem SID: 164300469
• PubChem CID: 43547618

CALCULATED PROPERTIES

• Acid pKa: 8.301868
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.8565123
• LogD (pH = 7.4): 0.81298983
• Log P: 0.8581628
• Molar Refractivity: 70.9062 cm^3
• Polarizability: 27.413927 Å^3
• Polar Surface Area: 74.85 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.751

Product Information

• Purity: 95%