1-(4-bromo-3,5-dimethyl-1H-pyrazol-1-yl)propan-2-one

• ChemBase ID: 311272
• Molecular Formular: C8H11BrN2O
• Molecular Mass: 231.08974
• Monoisotopic Mass: 230.00547498
• SMILES: n1(nc(c(c1C)Br)C)CC(=O)C
• Canonical SMILES: CC(=O)Cn1nc(c(c1C)Br)C
• InChI: InChI=1S/C8H11BrN2O/c1-5(12)4-11-7(3)8(9)6(2)10-11/h4H2,1-3H3
• InChIKey: DJBKJULCIPAZCS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-bromo-3,5-dimethyl-1H-pyrazol-1-yl)propan-2-one
• IUPAC Traditional name: 1-(4-bromo-3,5-dimethylpyrazol-1-yl)propan-2-one
• Synonyms: 1-(4-bromo-3,5-dimethyl-1H-pyrazol-1-yl)acetone

Database IDs

• CAS Number: 1004017-87-1
• MDL Number: MFCD03885074

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.3077294
• LogD (pH = 7.4): 1.3083904
• Log P: 1.3083988
• Molar Refractivity: 61.9611 cm^3
• Polarizability: 19.178143 Å^3
• Polar Surface Area: 34.89 Å^2