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

• ChemBase ID: 253941
• Molecular Formular: C11H6F4N2O2
• Molecular Mass: 274.1711528
• Monoisotopic Mass: 274.03654032
• SMILES: c1(c(cnn1c1ccc(cc1)F)C(=O)O)C(F)(F)F
• Canonical SMILES: Fc1ccc(cc1)n1ncc(c1C(F)(F)F)C(=O)O
• InChI: InChI=1S/C11H6F4N2O2/c12-6-1-3-7(4-2-6)17-9(11(13,14)15)8(5-16-17)10(18)19/h1-5H,(H,18,19)
• InChIKey: SXVYAOLQOXWZLQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 618070-62-5
• MDL Number: MFCD03934807
• PubChem SID: 164309851
• PubChem CID: 5057010

CALCULATED PROPERTIES

• Acid pKa: 3.2905402
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.4643136
• LogD (pH = 7.4): -0.77111876
• Log P: 2.6571987
• Molar Refractivity: 57.7435 cm^3
• Polarizability: 20.865675 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%