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

• ChemBase ID: 40390
• Molecular Formular: C12H12N2O
• Molecular Mass: 200.23648
• Monoisotopic Mass: 200.09496301
• SMILES: c1(c(n(nc1)c1ccccc1)C)C(=O)C
• Canonical SMILES: CC(=O)c1cnn(c1C)c1ccccc1
• InChI: InChI=1S/C12H12N2O/c1-9-12(10(2)15)8-13-14(9)11-6-4-3-5-7-11/h3-8H,1-2H3
• InChIKey: FZEDJUVQMGBVRC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(5-methyl-1-phenyl-1H-pyrazol-4-yl)ethan-1-one
• IUPAC Traditional name: 1-(5-methyl-1-phenylpyrazol-4-yl)ethanone
• Synonyms: 1-(5-Methyl-1-phenyl-1H-pyrazol-4-yl)-1-ethanone; 1-(5-methyl-1-phenyl-1H-pyrazol-4-yl)ethan-1-one; 1-(5-methyl-1-phenyl-1H-pyrazol-4-yl)ethanone; 4-Acetyl-5-methyl-1-phenyl-1H-pyrazole; 4-乙酰基-5-甲基-1-苯基吡唑

Database IDs

• CAS Number: 6123-63-3
• EC Number: 228-091-4
• MDL Number: MFCD00020733
• PubChem SID: 162045153
• PubChem CID: 80207

CALCULATED PROPERTIES

• Acid pKa: 15.336649
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.8162447
• LogD (pH = 7.4): 1.8162729
• Log P: 1.8162732
• Molar Refractivity: 59.9722 cm^3
• Polarizability: 22.917631 Å^3
• Polar Surface Area: 34.89 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 103 - 105 °C; 103-105°C; 103-105°C; 207 - 209°C
• Hydrophobicity(logP): 2.419

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: >95%; 95%; 97%