N-tert-butyl-3,5-dimethyl-1H-pyrazole-4-sulfonamide hydrochloride

• ChemBase ID: 250606
• Molecular Formular: C9H18ClN3O2S
• Molecular Mass: 267.77612
• Monoisotopic Mass: 267.08082551
• SMILES: S(=O)(=O)(c1c([nH]nc1C)C)NC(C)(C)C.Cl
• Canonical SMILES: Cc1[nH]nc(c1S(=O)(=O)NC(C)(C)C)C.Cl
• InChI: InChI=1S/C9H17N3O2S.ClH/c1-6-8(7(2)11-10-6)15(13,14)12-9(3,4)5;/h12H,1-5H3,(H,10,11);1H
• InChIKey: CGJMYWVMOOJLIE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-tert-butyl-3,5-dimethyl-1H-pyrazole-4-sulfonamide hydrochloride
• IUPAC Traditional name: N-tert-butyl-3,5-dimethyl-2H-pyrazole-4-sulfonamide hydrochloride
• Synonyms: N-(tert-butyl)-3,5-dimethyl-1H-pyrazole-4-sulfonamide hydrochloride

Database IDs

• MDL Number: MFCD07355834
• PubChem SID: 164306516
• PubChem CID: 16260292

CALCULATED PROPERTIES

• Acid pKa: 9.313034
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.4917853
• LogD (pH = 7.4): 0.48734635
• Log P: 0.4920278
• Molar Refractivity: 60.3468 cm^3
• Polarizability: 23.36012 Å^3
• Polar Surface Area: 74.85 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 147 - 149°C
• Hydrophobicity(logP): 1.99

Product Information

• Purity: 95%
• Salt Data: HCl