1-(2-methanesulfonylethyl)-3,5-dimethyl-1H-pyrazole

• ChemBase ID: 248639
• Molecular Formular: C8H14N2O2S
• Molecular Mass: 202.27396
• Monoisotopic Mass: 202.0775987
• SMILES: n1(nc(cc1C)C)CCS(=O)(=O)C
• Canonical SMILES: Cc1nn(c(c1)C)CCS(=O)(=O)C
• InChI: InChI=1S/C8H14N2O2S/c1-7-6-8(2)10(9-7)4-5-13(3,11)12/h6H,4-5H2,1-3H3
• InChIKey: RPBXVMAUUMACKC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-methanesulfonylethyl)-3,5-dimethyl-1H-pyrazole
• IUPAC Traditional name: 1-(2-methanesulfonylethyl)-3,5-dimethylpyrazole
• Synonyms: 1-(2-methanesulfonylethyl)-3,5-dimethyl-1H-pyrazole

Database IDs

• MDL Number: MFCD18889225
• PubChem SID: 164304549
• PubChem CID: 63810790

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.59125125
• LogD (pH = 7.4): -0.58830774
• Log P: -0.5882701
• Molar Refractivity: 62.77 cm^3
• Polarizability: 20.397682 Å^3
• Polar Surface Area: 51.96 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 90 - 92°C
• Hydrophobicity(logP): -0.288

Product Information

• Purity: 95%