ethyl 4-formyl-1-phenyl-1H-pyrazole-3-carboxylate

• ChemBase ID: 259998
• Molecular Formular: C13H12N2O3
• Molecular Mass: 244.24598
• Monoisotopic Mass: 244.08479225
• SMILES: c1(nn(cc1C=O)c1ccccc1)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1nn(cc1C=O)c1ccccc1
• InChI: InChI=1S/C13H12N2O3/c1-2-18-13(17)12-10(9-16)8-15(14-12)11-6-4-3-5-7-11/h3-9H,2H2,1H3
• InChIKey: LUXQUZWWWWBKFW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-formyl-1-phenyl-1H-pyrazole-3-carboxylate
• IUPAC Traditional name: ethyl 4-formyl-1-phenylpyrazole-3-carboxylate
• Synonyms: ethyl 4-formyl-1-phenyl-1H-pyrazole-3-carboxylate

Database IDs

• MDL Number: MFCD11559136
• PubChem SID: 164315908
• PubChem CID: 28811132

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.3177018
• LogD (pH = 7.4): 2.3177018
• Log P: 2.3177018
• Molar Refractivity: 67.4056 cm^3
• Polarizability: 25.585672 Å^3
• Polar Surface Area: 61.19 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 99 - 101°C
• Hydrophobicity(logP): 2.632

Product Information

• Purity: 95%