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

• ChemBase ID: 253476
• Molecular Formular: C11H8F3N3O2
• Molecular Mass: 271.1953296
• Monoisotopic Mass: 271.05686117
• SMILES: c1(c(n(nc1)c1ncc(C(F)(F)F)cc1)C)C(=O)O
• Canonical SMILES: OC(=O)c1cnn(c1C)c1ccc(cn1)C(F)(F)F
• InChI: InChI=1S/C11H8F3N3O2/c1-6-8(10(18)19)5-16-17(6)9-3-2-7(4-15-9)11(12,13)14/h2-5H,1H3,(H,18,19)
• InChIKey: QWUOVGDXFAZAAB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09040533
• PubChem SID: 164309386
• PubChem CID: 16227845

CALCULATED PROPERTIES

• Acid pKa: 3.2457235
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.07314877
• LogD (pH = 7.4): -1.2681541
• Log P: 2.1708422
• Molar Refractivity: 60.9559 cm^3
• Polarizability: 21.334991 Å^3
• Polar Surface Area: 68.01 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.287

Product Information

• Purity: 95%