4-[5-(4-fluorophenyl)-1H-pyrazol-1-yl]benzoic acid

• ChemBase ID: 262976
• Molecular Formular: C16H11FN2O2
• Molecular Mass: 282.2691432
• Monoisotopic Mass: 282.08045582
• SMILES: n1(c(ccn1)c1ccc(cc1)F)c1ccc(C(=O)O)cc1
• Canonical SMILES: Fc1ccc(cc1)c1ccnn1c1ccc(cc1)C(=O)O
• InChI: InChI=1S/C16H11FN2O2/c17-13-5-1-11(2-6-13)15-9-10-18-19(15)14-7-3-12(4-8-14)16(20)21/h1-10H,(H,20,21)
• InChIKey: QSVBYSXSSQFFRN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[5-(4-fluorophenyl)-1H-pyrazol-1-yl]benzoic acid
• IUPAC Traditional name: 4-[5-(4-fluorophenyl)pyrazol-1-yl]benzoic acid
• Synonyms: 4-[5-(4-fluorophenyl)-1H-pyrazol-1-yl]benzoic acid

Database IDs

• MDL Number: MFCD09048860
• PubChem SID: 164318886
• PubChem CID: 16776414

CALCULATED PROPERTIES

• Acid pKa: 4.5846806
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.4620218
• LogD (pH = 7.4): 0.68688345
• Log P: 3.4265757
• Molar Refractivity: 76.906 cm^3
• Polarizability: 30.31494 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.422

Product Information

• Purity: 95%