1-phenyl-N-(1H-pyrazol-4-yl)methanesulfonamide

• ChemBase ID: 244825
• Molecular Formular: C10H11N3O2S
• Molecular Mass: 237.27824
• Monoisotopic Mass: 237.05719761
• SMILES: S(=O)(=O)(Nc1c[nH]nc1)Cc1ccccc1
• Canonical SMILES: O=S(=O)(Nc1c[nH]nc1)Cc1ccccc1
• InChI: InChI=1S/C10H11N3O2S/c14-16(15,13-10-6-11-12-7-10)8-9-4-2-1-3-5-9/h1-7,13H,8H2,(H,11,12)
• InChIKey: PMPOMPYUAFIRQQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-phenyl-N-(1H-pyrazol-4-yl)methanesulfonamide
• IUPAC Traditional name: 1-phenyl-N-(1H-pyrazol-4-yl)methanesulfonamide
• Synonyms: 1-phenyl-N-(1H-pyrazol-4-yl)methanesulfonamide

Database IDs

• MDL Number: MFCD12133976
• PubChem SID: 164300735
• PubChem CID: 43540537

CALCULATED PROPERTIES

• Acid pKa: 8.216411
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.5264584
• LogD (pH = 7.4): 0.4730399
• Log P: 0.52723134
• Molar Refractivity: 61.165 cm^3
• Polarizability: 23.899403 Å^3
• Polar Surface Area: 74.85 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.333

Product Information

• Purity: 95%