1-(4-bromo-1H-pyrazol-1-yl)propan-2-one

• ChemBase ID: 283173
• Molecular Formular: C6H7BrN2O
• Molecular Mass: 203.03658
• Monoisotopic Mass: 201.97417485
• SMILES: n1(ncc(c1)Br)CC(=O)C
• Canonical SMILES: CC(=O)Cn1cc(cn1)Br
• InChI: InChI=1S/C6H7BrN2O/c1-5(10)3-9-4-6(7)2-8-9/h2,4H,3H2,1H3
• InChIKey: OMJZQGSHLIJGAR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-bromo-1H-pyrazol-1-yl)propan-2-one
• IUPAC Traditional name: 1-(4-bromopyrazol-1-yl)propan-2-one
• Synonyms: 1-(4-bromo-1H-pyrazol-1-yl)propan-2-one

Database IDs

• MDL Number: MFCD04970175
• PubChem SID: 180668704
• PubChem CID: 19576908

CALCULATED PROPERTIES

• Acid pKa: 18.000881
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.9774474
• LogD (pH = 7.4): 0.97746706
• Log P: 0.97746736
• Molar Refractivity: 52.2199 cm^3
• Polarizability: 15.722253 Å^3
• Polar Surface Area: 34.89 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 62 - 64°C
• Hydrophobicity(logP): 0.911

Product Information

• Purity: 95%