ethyl 1-(4-chlorophenyl)-5-oxo-4,5-dihydro-1H-pyrazole-3-carboxylate

• ChemBase ID: 229192
• Molecular Formular: C12H11ClN2O3
• Molecular Mass: 266.68034
• Monoisotopic Mass: 266.0458199
• SMILES: N1=C(CC(=O)N1c1ccc(cc1)Cl)C(=O)OCC
• Canonical SMILES: CCOC(=O)C1=NN(C(=O)C1)c1ccc(cc1)Cl
• InChI: InChI=1S/C12H11ClN2O3/c1-2-18-12(17)10-7-11(16)15(14-10)9-5-3-8(13)4-6-9/h3-6H,2,7H2,1H3
• InChIKey: SZQLUXCXCLAPLL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 1-(4-chlorophenyl)-5-oxo-4,5-dihydro-1H-pyrazole-3-carboxylate
• IUPAC Traditional name: ethyl 1-(4-chlorophenyl)-5-oxo-4H-pyrazole-3-carboxylate
• Synonyms: 1-(4-Chloro-phenyl)-5-oxo-4,5-dihydro-1H-pyrazole-3-carboxylic acid ethyl ester

Database IDs

• MDL Number: MFCD03966886
• PubChem SID: 164285102
• PubChem CID: 3329931

CALCULATED PROPERTIES

• Acid pKa: 10.071432
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.826363
• LogD (pH = 7.4): 2.825451
• Log P: 2.8263748
• Molar Refractivity: 65.6099 cm^3
• Polarizability: 25.285704 Å^3
• Polar Surface Area: 58.97 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 141 - 143°C
• Hydrophobicity(logP): 3.153

Product Information

• Purity: 95%