1-(2-fluorophenyl)-5-(trifluoromethyl)-1H-pyrazole-4-carboxylic acid

• ChemBase ID: 254610
• Molecular Formular: C11H6F4N2O2
• Molecular Mass: 274.1711528
• Monoisotopic Mass: 274.03654032
• SMILES: c1(n(ncc1C(=O)O)c1c(F)cccc1)C(F)(F)F
• Canonical SMILES: Fc1ccccc1n1ncc(c1C(F)(F)F)C(=O)O
• InChI: InChI=1S/C11H6F4N2O2/c12-7-3-1-2-4-8(7)17-9(11(13,14)15)6(5-16-17)10(18)19/h1-5H,(H,18,19)
• InChIKey: BXPLWIZOBIKMDO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-fluorophenyl)-5-(trifluoromethyl)-1H-pyrazole-4-carboxylic acid
• IUPAC Traditional name: 1-(2-fluorophenyl)-5-(trifluoromethyl)pyrazole-4-carboxylic acid
• Synonyms: 1-(2-fluorophenyl)-5-(trifluoromethyl)-1H-pyrazole-4-carboxylic acid

Database IDs

• MDL Number: MFCD08446378
• PubChem SID: 164310520
• PubChem CID: 16781662

CALCULATED PROPERTIES

• Acid pKa: 3.2901802
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.46403632
• LogD (pH = 7.4): -0.77117956
• Log P: 2.6571987
• Molar Refractivity: 57.7435 cm^3
• Polarizability: 20.872261 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.647

Product Information

• Purity: 95%