4-ethoxy-1-(4-fluorophenyl)-1H-pyrazole-3-carboxylic acid

• ChemBase ID: 115227
• Molecular Formular: C12H11FN2O3
• Molecular Mass: 250.2257432
• Monoisotopic Mass: 250.07537044
• SMILES: n1c(c(cn1c1ccc(cc1)F)OCC)C(=O)O
• Canonical SMILES: CCOc1cn(nc1C(=O)O)c1ccc(cc1)F
• InChI: InChI=1S/C12H11FN2O3/c1-2-18-10-7-15(14-11(10)12(16)17)9-5-3-8(13)4-6-9/h3-7H,2H2,1H3,(H,16,17)
• InChIKey: CYRVFNZBVRWBGQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-ethoxy-1-(4-fluorophenyl)-1H-pyrazole-3-carboxylic acid
• IUPAC Traditional name: 4-ethoxy-1-(4-fluorophenyl)pyrazole-3-carboxylic acid
• Synonyms: 4-ethoxy-1-(4-fluorophenyl)-1H-pyrazole-3-carboxylic acid

Database IDs

• MDL Number: MFCD11986417
• PubChem SID: 162101349
• PubChem CID: 33676677

CALCULATED PROPERTIES

• Acid pKa: 3.8149464
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.75656646
• LogD (pH = 7.4): -0.8111227
• Log P: 2.4443362
• Molar Refractivity: 62.7321 cm^3
• Polarizability: 23.840647 Å^3
• Polar Surface Area: 64.35 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.622

Product Information

• Purity: 95+%