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

• ChemBase ID: 87582
• Molecular Formular: C11H10N2O
• Molecular Mass: 186.2099
• Monoisotopic Mass: 186.07931295
• SMILES: n1(c2ccccc2)ncc(c1)C(=O)C
• Canonical SMILES: CC(=O)c1cnn(c1)c1ccccc1
• InChI: InChI=1S/C11H10N2O/c1-9(14)10-7-12-13(8-10)11-5-3-2-4-6-11/h2-8H,1H3
• InChIKey: ZZLLGMSBHKIMHK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1-phenyl-1H-pyrazol-4-yl)ethan-1-one
• IUPAC Traditional name: 1-(1-phenylpyrazol-4-yl)ethanone
• Synonyms: 1-(1-Phenyl-1H-pyrazol-4-yl)ethanone; 4-Acetyl-1-phenyl-1H-pyrazole; 1-(1-phenyl-1H-pyrazol-4-yl)ethanone; 1-(1-phenyl-1H-pyrazol-4-yl)ethan-1-one

Database IDs

• CAS Number: 3968-40-9
• MDL Number: MFCD00159631
• PubChem SID: 162074622
• PubChem CID: 822987

CALCULATED PROPERTIES

• Acid pKa: 15.196817
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.6167037
• LogD (pH = 7.4): 1.6167117
• Log P: 1.6167119
• Molar Refractivity: 54.8225 cm^3
• Polarizability: 21.152773 Å^3
• Polar Surface Area: 34.89 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 124 - 126°C
• Hydrophobicity(logP): 1.924

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 95%