1-(4-bromo-1-methyl-1H-pyrazol-5-yl)ethan-1-one

• ChemBase ID: 28349
• Molecular Formular: C6H7BrN2O
• Molecular Mass: 203.03658
• Monoisotopic Mass: 201.97417485
• SMILES: c1(n(ncc1Br)C)C(=O)C
• Canonical SMILES: CC(=O)c1c(Br)cnn1C
• InChI: InChI=1S/C6H7BrN2O/c1-4(10)6-5(7)3-8-9(6)2/h3H,1-2H3
• InChIKey: DSOXXTVBGWJNLF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-bromo-1-methyl-1H-pyrazol-5-yl)ethan-1-one
• IUPAC Traditional name: 1-(4-bromo-2-methylpyrazol-3-yl)ethanone
• Synonyms: 1-(4-Bromo-1-methyl-1H-pyrazol-5-yl)ethanone

Database IDs

• MDL Number: MFCD04968842
• PubChem SID: 160991656
• PubChem CID: 7017423

CALCULATED PROPERTIES

• Acid pKa: 15.568809
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.64750427
• LogD (pH = 7.4): 0.64750713
• Log P: 0.64750713
• Molar Refractivity: 52.8645 cm^3
• Polarizability: 15.644354 Å^3
• Polar Surface Area: 34.89 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false