1-ethyl-1H-pyrazole-4-sulfonamide

• ChemBase ID: 234985
• Molecular Formular: C5H9N3O2S
• Molecular Mass: 175.20886
• Monoisotopic Mass: 175.04154754
• SMILES: S(=O)(=O)(c1cn(nc1)CC)N
• Canonical SMILES: CCn1ncc(c1)S(=O)(=O)N
• InChI: InChI=1S/C5H9N3O2S/c1-2-8-4-5(3-7-8)11(6,9)10/h3-4H,2H2,1H3,(H2,6,9,10)
• InChIKey: LYLRCLRAOORSIQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-ethyl-1H-pyrazole-4-sulfonamide
• IUPAC Traditional name: 1-ethylpyrazole-4-sulfonamide
• Synonyms: 1-ethyl-1H-pyrazole-4-sulfonamide

Database IDs

• MDL Number: MFCD07073181
• PubChem SID: 164290895
• PubChem CID: 17262698

CALCULATED PROPERTIES

• Acid pKa: 9.195391
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.6361356
• LogD (pH = 7.4): -0.6421643
• Log P: -0.6360554
• Molar Refractivity: 51.8679 cm^3
• Polarizability: 16.136108 Å^3
• Polar Surface Area: 77.98 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 86 - 88°C
• Hydrophobicity(logP): -0.546

Product Information

• Purity: 95%