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

• ChemBase ID: 232535
• Molecular Formular: C12H12N2O3
• Molecular Mass: 232.23528
• Monoisotopic Mass: 232.08479225
• SMILES: n1c(c(cn1c1ccccc1)O)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1nn(cc1O)c1ccccc1
• InChI: InChI=1S/C12H12N2O3/c1-2-17-12(16)11-10(15)8-14(13-11)9-6-4-3-5-7-9/h3-8,15H,2H2,1H3
• InChIKey: DSLMUSVXQPOEGD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 39683-24-4
• MDL Number: MFCD01910630
• PubChem SID: 164288445
• PubChem CID: 239538

CALCULATED PROPERTIES

• Acid pKa: 8.519833
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.951235
• LogD (pH = 7.4): 2.9211729
• Log P: 2.9516342
• Molar Refractivity: 62.8025 cm^3
• Polarizability: 24.292473 Å^3
• Polar Surface Area: 64.35 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 86 - 88°C
• Hydrophobicity(logP): 3.2

Product Information

• Purity: 95%