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

• ChemBase ID: 240004
• Molecular Formular: C12H12N2O2
• Molecular Mass: 216.23588
• Monoisotopic Mass: 216.08987763
• SMILES: c1(cn(nc1)c1ccccc1)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1cnn(c1)c1ccccc1
• InChI: InChI=1S/C12H12N2O2/c1-2-16-12(15)10-8-13-14(9-10)11-6-4-3-5-7-11/h3-9H,2H2,1H3
• InChIKey: UBIULDHICQCHJE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00973358
• PubChem SID: 164295914
• PubChem CID: 13802154

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.4193459
• LogD (pH = 7.4): 2.4193492
• Log P: 2.4193492
• Molar Refractivity: 61.1936 cm^3
• Polarizability: 23.671293 Å^3
• Polar Surface Area: 44.12 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.863

Product Information

• Purity: 95%