N-ethyl-3,5-dimethyl-N-(2-methylpropyl)-1H-pyrazole-4-sulfonamide hydrochloride

• ChemBase ID: 262388
• Molecular Formular: C11H22ClN3O2S
• Molecular Mass: 295.82928
• Monoisotopic Mass: 295.11212564
• SMILES: S(=O)(=O)(c1c([nH]nc1C)C)N(CC(C)C)CC.Cl
• Canonical SMILES: CCN(S(=O)(=O)c1c(C)n[nH]c1C)CC(C)C.Cl
• InChI: InChI=1S/C11H21N3O2S.ClH/c1-6-14(7-8(2)3)17(15,16)11-9(4)12-13-10(11)5;/h8H,6-7H2,1-5H3,(H,12,13);1H
• InChIKey: JOEPIWKRDPVERY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12913148
• PubChem SID: 164318298
• PubChem CID: 45792055

CALCULATED PROPERTIES

• Acid pKa: 10.9856415
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.2626727
• LogD (pH = 7.4): 1.262743
• Log P: 1.2628553
• Molar Refractivity: 69.9307 cm^3
• Polarizability: 27.023542 Å^3
• Polar Surface Area: 66.06 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 181 - 183°C
• Hydrophobicity(logP): 2.36

Product Information

• Purity: 95%