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

• ChemBase ID: 250128
• Molecular Formular: C9H18ClN3O2S
• Molecular Mass: 267.77612
• Monoisotopic Mass: 267.08082551
• SMILES: S(=O)(=O)(c1c([nH]nc1C)C)N(CC)CC.Cl
• Canonical SMILES: CCN(S(=O)(=O)c1c(C)n[nH]c1C)CC.Cl
• InChI: InChI=1S/C9H17N3O2S.ClH/c1-5-12(6-2)15(13,14)9-7(3)10-11-8(9)4;/h5-6H2,1-4H3,(H,10,11);1H
• InChIKey: HTJMGEMRLFLYMW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD07339312
• PubChem SID: 164306038
• PubChem CID: 16253033

CALCULATED PROPERTIES

• Acid pKa: 10.986466
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.3751774
• LogD (pH = 7.4): 0.375248
• Log P: 0.3753601
• Molar Refractivity: 60.9351 cm^3
• Polarizability: 23.360054 Å^3
• Polar Surface Area: 66.06 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 78 - 80°C
• Hydrophobicity(logP): 1.43

Product Information

• Purity: 95%
• Salt Data: HCl