5-(difluoromethyl)-3-(trifluoromethyl)-1H-pyrazole-4-carboxylic acid

• ChemBase ID: 282946
• Molecular Formular: C6H3F5N2O2
• Molecular Mass: 230.092236
• Monoisotopic Mass: 230.01146845
• SMILES: c1(c(n[nH]c1C(F)F)C(F)(F)F)C(=O)O
• Canonical SMILES: OC(=O)c1c([nH]nc1C(F)(F)F)C(F)F
• InChI: InChI=1S/C6H3F5N2O2/c7-4(8)2-1(5(14)15)3(13-12-2)6(9,10)11/h4H,(H,12,13)(H,14,15)
• InChIKey: OEISKAOFWXITBU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(difluoromethyl)-3-(trifluoromethyl)-1H-pyrazole-4-carboxylic acid
• IUPAC Traditional name: 3-(difluoromethyl)-5-(trifluoromethyl)-2H-pyrazole-4-carboxylic acid
• Synonyms: 5-(difluoromethyl)-3-(trifluoromethyl)-1H-pyrazole-4-carboxylic acid

Database IDs

• MDL Number: MFCD22392259
• PubChem SID: 180668477
• PubChem CID: 69129310

CALCULATED PROPERTIES

• Acid pKa: 3.2144792
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.7554293
• LogD (pH = 7.4): -1.9273582
• Log P: 1.5078006
• Molar Refractivity: 37.5648 cm^3
• Polarizability: 13.082588 Å^3
• Polar Surface Area: 65.98 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.759

Product Information

• Purity: 95%