N-cyclopropyl-N-ethyl-3,5-dimethyl-1H-pyrazole-4-sulfonamide

• ChemBase ID: 263411
• Molecular Formular: C10H17N3O2S
• Molecular Mass: 243.32588
• Monoisotopic Mass: 243.1041478
• SMILES: S(=O)(=O)(c1c([nH]nc1C)C)N(C1CC1)CC
• Canonical SMILES: CCN(S(=O)(=O)c1c(C)n[nH]c1C)C1CC1
• InChI: InChI=1S/C10H17N3O2S/c1-4-13(9-5-6-9)16(14,15)10-7(2)11-12-8(10)3/h9H,4-6H2,1-3H3,(H,11,12)
• InChIKey: HCGQLBILLKHEJI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-cyclopropyl-N-ethyl-3,5-dimethyl-1H-pyrazole-4-sulfonamide
• IUPAC Traditional name: N-cyclopropyl-N-ethyl-3,5-dimethyl-2H-pyrazole-4-sulfonamide
• Synonyms: N-cyclopropyl-N-ethyl-3,5-dimethyl-1H-pyrazole-4-sulfonamide

Database IDs

• MDL Number: MFCD11618731
• PubChem SID: 164319321
• PubChem CID: 43243326

CALCULATED PROPERTIES

• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 10.980159
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.4839342
• LogD (pH = 7.4): 0.48400298
• Log P: 0.4841167
• Molar Refractivity: 63.3977 cm^3
• Polarizability: 24.476292 Å^3
• Polar Surface Area: 66.06 Å^2

PROPERTIES

Physical Property

• Melting Point: 97 - 99°C
• Hydrophobicity(logP): 1.487

Product Information

• Purity: 95%