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

• ChemBase ID: 22213
• Molecular Formular: C12H11BrN2O
• Molecular Mass: 279.13254
• Monoisotopic Mass: 278.00547498
• SMILES: c1(c(cnn1c1ccccc1)C(=O)CBr)C
• Canonical SMILES: BrCC(=O)c1cnn(c1C)c1ccccc1
• InChI: InChI=1S/C12H11BrN2O/c1-9-11(12(16)7-13)8-14-15(9)10-5-3-2-4-6-10/h2-6,8H,7H2,1H3
• InChIKey: VYGXRQSIPNGJNK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-1-(5-methyl-1-phenyl-1H-pyrazol-4-yl)ethan-1-one
• IUPAC Traditional name: 2-bromo-1-(5-methyl-1-phenylpyrazol-4-yl)ethanone
• Synonyms: 2-Bromo-1-(5-methyl-1-phenyl-1H-pyrazol-4-yl)-1-ethanone; 4-(Bromoacetyl)-5-methyl-1-phenyl-1H-pyrazole; 2-Bromo-1-(5-methyl-1-phenyl-1H-pyrazol-4-yl)-1-ethanone

Database IDs

• CAS Number: 137577-00-5
• MDL Number: MFCD02681921
• PubChem SID: 160985520
• PubChem CID: 2776439

CALCULATED PROPERTIES

• Acid pKa: 14.744109
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.5390854
• LogD (pH = 7.4): 2.5391119
• Log P: 2.5391123
• Molar Refractivity: 67.7089 cm^3
• Polarizability: 25.56027 Å^3
• Polar Surface Area: 34.89 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Corrosive; IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%