N-cyclopentyl-N,3,5-trimethyl-1H-pyrazole-4-sulfonamide dihydrochloride

• ChemBase ID: 261866
• Molecular Formular: C11H21Cl2N3O2S
• Molecular Mass: 330.27434
• Monoisotopic Mass: 329.07315329
• SMILES: S(=O)(=O)(c1c([nH]nc1C)C)N(C1CCCC1)C.Cl.Cl
• Canonical SMILES: Cc1[nH]nc(c1S(=O)(=O)N(C1CCCC1)C)C.Cl.Cl
• InChI: InChI=1S/C11H19N3O2S.2ClH/c1-8-11(9(2)13-12-8)17(15,16)14(3)10-6-4-5-7-10;;/h10H,4-7H2,1-3H3,(H,12,13);2*1H
• InChIKey: IMEYUGYCXSEEIS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-cyclopentyl-N,3,5-trimethyl-1H-pyrazole-4-sulfonamide dihydrochloride
• IUPAC Traditional name: N-cyclopentyl-N,3,5-trimethyl-2H-pyrazole-4-sulfonamide dihydrochloride
• Synonyms: N-cyclopentyl-N,3,5-trimethyl-1H-pyrazole-4-sulfonamide dihydrochloride

Database IDs

• MDL Number: MFCD12913013
• PubChem SID: 164317776
• PubChem CID: 45791919

CALCULATED PROPERTIES

• Acid pKa: 10.985618
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.0162634
• LogD (pH = 7.4): 1.0163337
• Log P: 1.0164461
• Molar Refractivity: 67.8511 cm^3
• Polarizability: 26.306988 Å^3
• Polar Surface Area: 66.06 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 197 - 199°C
• Hydrophobicity(logP): 1.846

Product Information

• Purity: 95%