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

• ChemBase ID: 293224
• Molecular Formular: C7H9BrN2O
• Molecular Mass: 217.06316
• Monoisotopic Mass: 215.98982492
• SMILES: Cc1nn(C)c(C(=O)CBr)c1
• Canonical SMILES: Cn1nc(cc1C(=O)CBr)C
• InChI: InChI=1S/C7H9BrN2O/c1-5-3-6(7(11)4-8)10(2)9-5/h3H,4H2,1-2H3
• InChIKey: KVFFAPKXWKOIRP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-1-(1,3-dimethyl-1H-pyrazol-5-yl)ethan-1-one
• IUPAC Traditional name: 2-bromo-1-(2,5-dimethylpyrazol-3-yl)ethanone
• Synonyms: 2-Bromo-1-(1,3-dimethyl-1H-pyrazol-5-yl)ethanone

Database IDs

• CAS Number: 1015936-63-6
• PubChem SID: 180678755
• PubChem CID: 17750409

CALCULATED PROPERTIES

• Acid pKa: 15.427061
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.73286456
• LogD (pH = 7.4): 0.7329625
• Log P: 0.73296374
• Molar Refractivity: 57.5699 cm^3
• Polarizability: 17.271713 Å^3
• Polar Surface Area: 34.89 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%