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

• ChemBase ID: 115576
• Molecular Formular: C17H13FN2O3
• Molecular Mass: 312.2951232
• Monoisotopic Mass: 312.09102051
• SMILES: n1c(c(cn1c1ccc(cc1)F)OCc1ccccc1)C(=O)O
• Canonical SMILES: Fc1ccc(cc1)n1cc(c(n1)C(=O)O)OCc1ccccc1
• InChI: InChI=1S/C17H13FN2O3/c18-13-6-8-14(9-7-13)20-10-15(16(19-20)17(21)22)23-11-12-4-2-1-3-5-12/h1-10H,11H2,(H,21,22)
• InChIKey: XEURMBZBBRWJOL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11986667
• PubChem SID: 162100392
• PubChem CID: 33677803

CALCULATED PROPERTIES

• Acid pKa: 3.8145375
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.123837
• LogD (pH = 7.4): 0.5563513
• Log P: 3.8120012
• Molar Refractivity: 82.5961 cm^3
• Polarizability: 31.528473 Å^3
• Polar Surface Area: 64.35 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 3.069

Product Information

• Purity: 95+%