ethyl 1-(4-chlorophenyl)-4-hydroxy-1H-pyrazole-3-carboxylate

• ChemBase ID: 113478
• Molecular Formular: C12H11ClN2O3
• Molecular Mass: 266.68034
• Monoisotopic Mass: 266.0458199
• SMILES: n1c(c(cn1c1ccc(cc1)Cl)O)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1nn(cc1O)c1ccc(cc1)Cl
• InChI: InChI=1S/C12H11ClN2O3/c1-2-18-12(17)11-10(16)7-15(14-11)9-5-3-8(13)4-6-9/h3-7,16H,2H2,1H3
• InChIKey: JVDIBUHUFFFVFX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 1-(4-chlorophenyl)-4-hydroxy-1H-pyrazole-3-carboxylate
• IUPAC Traditional name: ethyl 1-(4-chlorophenyl)-4-hydroxypyrazole-3-carboxylate
• Synonyms: 1-(4-Chloro-phenyl)-4-hydroxy-1H-pyrazole-3-carboxylic acid ethyl ester

Database IDs

• CAS Number: 26502-56-7
• MDL Number: MFCD02361221
• PubChem SID: 162098397
• PubChem CID: 730286

CALCULATED PROPERTIES

• Acid pKa: 8.519828
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.5552797
• LogD (pH = 7.4): 3.5252173
• Log P: 3.5556788
• Molar Refractivity: 67.6073 cm^3
• Polarizability: 26.186161 Å^3
• Polar Surface Area: 64.35 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.061

Product Information

• Purity: 92%