ethyl 5-oxo-1-phenyl-4,5-dihydro-1H-pyrazole-3-carboxylate

• ChemBase ID: 251318
• Molecular Formular: C12H12N2O3
• Molecular Mass: 232.23528
• Monoisotopic Mass: 232.08479225
• SMILES: N1=C(CC(=O)N1c1ccccc1)C(=O)OCC
• Canonical SMILES: CCOC(=O)C1=NN(C(=O)C1)c1ccccc1
• InChI: InChI=1S/C12H12N2O3/c1-2-17-12(16)10-8-11(15)14(13-10)9-6-4-3-5-7-9/h3-7H,2,8H2,1H3
• InChIKey: WBFXQKNQVZMOSQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 5-oxo-1-phenyl-4,5-dihydro-1H-pyrazole-3-carboxylate
• IUPAC Traditional name: ethyl 5-oxo-1-phenyl-4H-pyrazole-3-carboxylate
• Synonyms: ethyl 5-oxo-1-phenyl-4,5-dihydro-1H-pyrazole-3-carboxylate

Database IDs

• MDL Number: MFCD00020764
• PubChem SID: 164307228
• PubChem CID: 66636

CALCULATED PROPERTIES

• Acid pKa: 10.07137
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.2223184
• LogD (pH = 7.4): 2.2214062
• Log P: 2.22233
• Molar Refractivity: 60.8051 cm^3
• Polarizability: 23.36184 Å^3
• Polar Surface Area: 58.97 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.44

Product Information

• Purity: 95%