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

• ChemBase ID: 120980
• Molecular Formular: C12H12N2O3
• Molecular Mass: 232.23528
• Monoisotopic Mass: 232.08479225
• SMILES: N1(C(=O)C(C=N1)C(=O)OCC)c1ccccc1
• Canonical SMILES: CCOC(=O)C1C=NN(C1=O)c1ccccc1
• InChI: InChI=1S/C12H12N2O3/c1-2-17-12(16)10-8-13-14(11(10)15)9-6-4-3-5-7-9/h3-8,10H,2H2,1H3
• InChIKey: BKAQQUZLVZCBFR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162215333
• PubChem CID: 12298630

CALCULATED PROPERTIES

• Acid pKa: 14.411391
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.2758397
• LogD (pH = 7.4): 1.2758397
• Log P: 1.2758397
• Molar Refractivity: 60.8254 cm^3
• Polarizability: 23.361912 Å^3
• Polar Surface Area: 58.97 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true