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

• ChemBase ID: 120832
• Molecular Formular: C6H8N2O3
• Molecular Mass: 156.13932
• Monoisotopic Mass: 156.05349213
• SMILES: C1(C(=O)NN=C1)C(=O)OCC
• Canonical SMILES: CCOC(=O)C1C=NNC1=O
• InChI: InChI=1S/C6H8N2O3/c1-2-11-6(10)4-3-7-8-5(4)9/h3-4H,2H2,1H3,(H,8,9)
• InChIKey: FTVCASSWGUDZNM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 5-oxo-4,5-dihydro-1H-pyrazole-4-carboxylate
• IUPAC Traditional name: ethyl 3-oxo-2,4-dihydropyrazole-4-carboxylate
• Synonyms: ethyl 5-oxo-4,5-dihydro-1H-pyrazole-4-carboxylate

Database IDs

• PubChem SID: 162215185
• PubChem CID: 21652347

CALCULATED PROPERTIES

• Acid pKa: 11.701138
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.60581195
• LogD (pH = 7.4): -0.6058142
• Log P: -0.6057948
• Molar Refractivity: 36.1511 cm^3
• Polarizability: 13.902533 Å^3
• Polar Surface Area: 67.76 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true