1-(5-chloro-1-methyl-3-phenyl-1H-pyrazol-4-yl)ethan-1-one

• ChemBase ID: 40482
• Molecular Formular: C12H11ClN2O
• Molecular Mass: 234.68154
• Monoisotopic Mass: 234.05599066
• SMILES: c1(c(nn(c1Cl)C)c1ccccc1)C(=O)C
• Canonical SMILES: CC(=O)c1c(nn(c1Cl)C)c1ccccc1
• InChI: InChI=1S/C12H11ClN2O/c1-8(16)10-11(14-15(2)12(10)13)9-6-4-3-5-7-9/h3-7H,1-2H3
• InChIKey: QUYJIVOXWJTSHH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(5-chloro-1-methyl-3-phenyl-1H-pyrazol-4-yl)ethan-1-one
• IUPAC Traditional name: 1-(5-chloro-1-methyl-3-phenylpyrazol-4-yl)ethanone
• Synonyms: 1-(5-Chloro-1-methyl-3-phenyl-1H-pyrazol-4-yl)-1-ethanone

Database IDs

• MDL Number: MFCD01314892
• PubChem SID: 162045245
• PubChem CID: 2763519

CALCULATED PROPERTIES

• Acid pKa: 14.525182
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.3108723
• LogD (pH = 7.4): 2.3108842
• Log P: 2.3108845
• Molar Refractivity: 74.9343 cm^3
• Polarizability: 25.501589 Å^3
• Polar Surface Area: 34.89 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 109 - 111 °C; 109-111°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >92%; >95%