1-[1-(2-methanesulfonylethyl)-3,5-dimethyl-1H-pyrazol-4-yl]ethan-1-one

• ChemBase ID: 239190
• Molecular Formular: C10H16N2O3S
• Molecular Mass: 244.31064
• Monoisotopic Mass: 244.08816338
• SMILES: c1(c(nn(c1C)CCS(=O)(=O)C)C)C(=O)C
• Canonical SMILES: CC(=O)c1c(C)nn(c1C)CCS(=O)(=O)C
• InChI: InChI=1S/C10H16N2O3S/c1-7-10(9(3)13)8(2)12(11-7)5-6-16(4,14)15/h5-6H2,1-4H3
• InChIKey: BFKROZHGRHZCFH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[1-(2-methanesulfonylethyl)-3,5-dimethyl-1H-pyrazol-4-yl]ethan-1-one
• IUPAC Traditional name: 1-[1-(2-methanesulfonylethyl)-3,5-dimethylpyrazol-4-yl]ethanone
• Synonyms: 1-[1-(2-methanesulfonylethyl)-3,5-dimethyl-1H-pyrazol-4-yl]ethan-1-one

Database IDs

• MDL Number: MFCD16861498
• PubChem SID: 164295100
• PubChem CID: 62727452

CALCULATED PROPERTIES

• Acid pKa: 15.326526
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -1.0312413
• LogD (pH = 7.4): -1.0306304
• Log P: -1.0306226
• Molar Refractivity: 73.1728 cm^3
• Polarizability: 24.16854 Å^3
• Polar Surface Area: 69.03 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 139 - 141°C
• Hydrophobicity(logP): -0.561

Product Information

• Purity: 95%