3,5-diethyl-1-methyl-1H-pyrazole-4-sulfonamide

• ChemBase ID: 242237
• Molecular Formular: C8H15N3O2S
• Molecular Mass: 217.2886
• Monoisotopic Mass: 217.08849774
• SMILES: c1(S(=O)(=O)N)c(nn(c1CC)C)CC
• Canonical SMILES: CCc1nn(c(c1S(=O)(=O)N)CC)C
• InChI: InChI=1S/C8H15N3O2S/c1-4-6-8(14(9,12)13)7(5-2)11(3)10-6/h4-5H2,1-3H3,(H2,9,12,13)
• InChIKey: WZDIZQUBZARQMM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,5-diethyl-1-methyl-1H-pyrazole-4-sulfonamide
• IUPAC Traditional name: 3,5-diethyl-1-methylpyrazole-4-sulfonamide
• Synonyms: 3,5-diethyl-1-methyl-1H-pyrazole-4-sulfonamide

Database IDs

• MDL Number: MFCD22578484
• PubChem SID: 164298147
• PubChem CID: 71756970

CALCULATED PROPERTIES

• Acid pKa: 9.312533
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.56097114
• LogD (pH = 7.4): 0.55645066
• Log P: 0.56112635
• Molar Refractivity: 66.0114 cm^3
• Polarizability: 21.454327 Å^3
• Polar Surface Area: 77.98 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 177 - 179°C
• Hydrophobicity(logP): 0.521

Product Information

• Purity: 95%