4-bromo-1-(2-methanesulfonylethyl)-1H-pyrazole

• ChemBase ID: 275357
• Molecular Formular: C6H9BrN2O2S
• Molecular Mass: 253.11686
• Monoisotopic Mass: 251.95681054
• SMILES: S(=O)(=O)(CCn1ncc(c1)Br)C
• Canonical SMILES: Brc1cnn(c1)CCS(=O)(=O)C
• InChI: InChI=1S/C6H9BrN2O2S/c1-12(10,11)3-2-9-5-6(7)4-8-9/h4-5H,2-3H2,1H3
• InChIKey: WKZPINIVWFYJRU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-1-(2-methanesulfonylethyl)-1H-pyrazole
• IUPAC Traditional name: 4-bromo-1-(2-methanesulfonylethyl)pyrazole
• Synonyms: 4-bromo-1-(2-methanesulfonylethyl)-1H-pyrazole

Database IDs

• MDL Number: MFCD12780069
• PubChem SID: 164331267
• PubChem CID: 54593647

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.15047185
• LogD (pH = 7.4): -0.15044926
• Log P: -0.15044896
• Molar Refractivity: 60.6516 cm^3
• Polarizability: 19.89817 Å^3
• Polar Surface Area: 51.96 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 94 - 96°C
• Hydrophobicity(logP): 0.129

Product Information

• Purity: 95%