2-bromo-1-(1-methyl-1H-pyrazol-4-yl)ethan-1-one

• ChemBase ID: 269031
• Molecular Formular: C6H7BrN2O
• Molecular Mass: 203.03658
• Monoisotopic Mass: 201.97417485
• SMILES: c1(cn(nc1)C)C(=O)CBr
• Canonical SMILES: BrCC(=O)c1cnn(c1)C
• InChI: InChI=1S/C6H7BrN2O/c1-9-4-5(3-8-9)6(10)2-7/h3-4H,2H2,1H3
• InChIKey: WFSBGKUQQQMDJU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-1-(1-methyl-1H-pyrazol-4-yl)ethan-1-one
• IUPAC Traditional name: 2-bromo-1-(1-methylpyrazol-4-yl)ethanone
• Synonyms: 2-bromo-1-(1-methyl-1H-pyrazol-4-yl)ethan-1-one

Database IDs

• MDL Number: MFCD11182388
• PubChem SID: 164324941
• PubChem CID: 43144152

CALCULATED PROPERTIES

• Acid pKa: 14.658576
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.68157315
• LogD (pH = 7.4): 0.6815922
• Log P: 0.68159246
• Molar Refractivity: 53.1009 cm^3
• Polarizability: 15.548888 Å^3
• Polar Surface Area: 34.89 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 116 - 118°C
• Hydrophobicity(logP): 0.237

Product Information

• Purity: 95%