1-(4-bromo-1-ethyl-1H-pyrazol-3-yl)ethan-1-one

• ChemBase ID: 28340
• Molecular Formular: C7H9BrN2O
• Molecular Mass: 217.06316
• Monoisotopic Mass: 215.98982492
• SMILES: c1(c(cn(n1)CC)Br)C(=O)C
• Canonical SMILES: CCn1cc(c(n1)C(=O)C)Br
• InChI: InChI=1S/C7H9BrN2O/c1-3-10-4-6(8)7(9-10)5(2)11/h4H,3H2,1-2H3
• InChIKey: NIHSNRPCAWRVHZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-bromo-1-ethyl-1H-pyrazol-3-yl)ethan-1-one
• IUPAC Traditional name: 1-(4-bromo-1-ethylpyrazol-3-yl)ethanone
• Synonyms: 1-(4-Bromo-1-ethyl-1H-pyrazol-3-yl)ethanone

Database IDs

• MDL Number: MFCD04968845
• PubChem SID: 160991647
• PubChem CID: 7017424

CALCULATED PROPERTIES

• Acid pKa: 14.258038
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.470164
• LogD (pH = 7.4): 1.4701642
• Log P: 1.4701643
• Molar Refractivity: 57.3636 cm^3
• Polarizability: 17.43995 Å^3
• Polar Surface Area: 34.89 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false