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

• ChemBase ID: 113548
• Molecular Formular: C12H11FN2O3
• Molecular Mass: 250.2257432
• Monoisotopic Mass: 250.07537044
• SMILES: n1c(c(cn1c1ccc(cc1)F)O)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1nn(cc1O)c1ccc(cc1)F
• InChI: InChI=1S/C12H11FN2O3/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: WRWOTBYUDNAZFR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD02361225
• PubChem SID: 162099255
• PubChem CID: 730292

CALCULATED PROPERTIES

• Acid pKa: 8.519823
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.093937
• LogD (pH = 7.4): 3.0638742
• Log P: 3.0943363
• Molar Refractivity: 63.0189 cm^3
• Polarizability: 24.012915 Å^3
• Polar Surface Area: 64.35 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.62

Product Information

• Purity: 95+%