ethyl 5-hydroxy-1-phenyl-1H-pyrazole-4-carboxylate

• ChemBase ID: 254604
• Molecular Formular: C12H12N2O3
• Molecular Mass: 232.23528
• Monoisotopic Mass: 232.08479225
• SMILES: c1(c(n(nc1)c1ccccc1)O)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1cnn(c1O)c1ccccc1
• InChI: InChI=1S/C12H12N2O3/c1-2-17-12(16)10-8-13-14(11(10)15)9-6-4-3-5-7-9/h3-8,15H,2H2,1H3
• InChIKey: GHPBPAOVPFJPLH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 5-hydroxy-1-phenyl-1H-pyrazole-4-carboxylate
• IUPAC Traditional name: ethyl 5-hydroxy-1-phenylpyrazole-4-carboxylate
• Synonyms: ethyl 5-hydroxy-1-phenyl-1H-pyrazole-4-carboxylate

Database IDs

• MDL Number: MFCD00115943
• PubChem SID: 164310514
• PubChem CID: 223722

CALCULATED PROPERTIES

• Acid pKa: 6.497849
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.814975
• LogD (pH = 7.4): 2.0102172
• Log P: 2.855075
• Molar Refractivity: 62.4278 cm^3
• Polarizability: 24.285896 Å^3
• Polar Surface Area: 64.35 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.39

Product Information

• Purity: 95%