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

• ChemBase ID: 253944
• Molecular Formular: C11H5F6N3O2
• Molecular Mass: 325.1667192
• Monoisotopic Mass: 325.02859574
• SMILES: c1(c(cnn1c1ncc(C(F)(F)F)cc1)C(=O)O)C(F)(F)F
• Canonical SMILES: OC(=O)c1cnn(c1C(F)(F)F)c1ccc(cn1)C(F)(F)F
• InChI: InChI=1S/C11H5F6N3O2/c12-10(13,14)5-1-2-7(18-3-5)20-8(11(15,16)17)6(4-19-20)9(21)22/h1-4H,(H,21,22)
• InChIKey: VPNYSBNYKRROAB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09403616
• PubChem SID: 164309854
• PubChem CID: 17485406

CALCULATED PROPERTIES

• Acid pKa: 3.287473
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.5735602
• LogD (pH = 7.4): -0.65977436
• Log P: 2.7691305
• Molar Refractivity: 61.6574 cm^3
• Polarizability: 21.30739 Å^3
• Polar Surface Area: 68.01 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 162 - 164°C
• Hydrophobicity(logP): 2.31

Product Information

• Purity: 95%