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

• ChemBase ID: 256278
• Molecular Formular: C10H6F3N3O2
• Molecular Mass: 257.1687496
• Monoisotopic Mass: 257.04121111
• SMILES: c1(c(cnn1c1ncccc1)C(=O)O)C(F)(F)F
• Canonical SMILES: OC(=O)c1cnn(c1C(F)(F)F)c1ccccn1
• InChI: InChI=1S/C10H6F3N3O2/c11-10(12,13)8-6(9(17)18)5-15-16(8)7-3-1-2-4-14-7/h1-5H,(H,17,18)
• InChIKey: ZQXVRORVHVWEMM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09734489
• PubChem SID: 164312188
• PubChem CID: 16787723

CALCULATED PROPERTIES

• Acid pKa: 3.2940724
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.30420738
• LogD (pH = 7.4): -1.5375971
• Log P: 1.891282
• Molar Refractivity: 55.6837 cm^3
• Polarizability: 19.622477 Å^3
• Polar Surface Area: 68.01 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 156 - 158°C
• Hydrophobicity(logP): 1.2

Product Information

• Purity: 95%