1-benzyl-1H-pyrazole-4-sulfonamide

• ChemBase ID: 286236
• Molecular Formular: C10H11N3O2S
• Molecular Mass: 237.27824
• Monoisotopic Mass: 237.05719761
• SMILES: S(=O)(=O)(c1cn(nc1)Cc1ccccc1)N
• Canonical SMILES: NS(=O)(=O)c1cnn(c1)Cc1ccccc1
• InChI: InChI=1S/C10H11N3O2S/c11-16(14,15)10-6-12-13(8-10)7-9-4-2-1-3-5-9/h1-6,8H,7H2,(H2,11,14,15)
• InChIKey: ACINTRGTMXXGFZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-benzyl-1H-pyrazole-4-sulfonamide
• IUPAC Traditional name: 1-benzylpyrazole-4-sulfonamide
• Synonyms: 1-benzyl-1H-pyrazole-4-sulfonamide

Database IDs

• MDL Number: MFCD14658005
• PubChem SID: 180671767
• PubChem CID: 61394796

CALCULATED PROPERTIES

• Acid pKa: 9.188361
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.7315286
• LogD (pH = 7.4): 0.7254021
• Log P: 0.73160976
• Molar Refractivity: 71.7319 cm^3
• Polarizability: 23.80366 Å^3
• Polar Surface Area: 77.98 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 157 - 159°C
• Hydrophobicity(logP): 0.883

Product Information

• Purity: 95%