1-ethyl-3-phenyl-4,5-dihydro-1H-pyrazol-5-one

• ChemBase ID: 275663
• Molecular Formular: C11H12N2O
• Molecular Mass: 188.22578
• Monoisotopic Mass: 188.09496301
• SMILES: N1=C(CC(=O)N1CC)c1ccccc1
• Canonical SMILES: CCN1N=C(CC1=O)c1ccccc1
• InChI: InChI=1S/C11H12N2O/c1-2-13-11(14)8-10(12-13)9-6-4-3-5-7-9/h3-7H,2,8H2,1H3
• InChIKey: KIFRCZFHFNZPRH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-ethyl-3-phenyl-4,5-dihydro-1H-pyrazol-5-one
• IUPAC Traditional name: 2-ethyl-5-phenyl-4H-pyrazol-3-one
• Synonyms: 1-ethyl-3-phenyl-4,5-dihydro-1H-pyrazol-5-one

Database IDs

• MDL Number: MFCD14619696
• PubChem SID: 164331573
• PubChem CID: 54593802

CALCULATED PROPERTIES

• Acid pKa: 12.962218
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.650128
• LogD (pH = 7.4): 1.650162
• Log P: 1.6501637
• Molar Refractivity: 54.7295 cm^3
• Polarizability: 20.7274 Å^3
• Polar Surface Area: 32.67 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 140 - 142°C
• Hydrophobicity(logP): 1.859

Product Information

• Purity: 95%