5-(trifluoromethyl)-1-[3-(trifluoromethyl)phenyl]-1H-pyrazole-4-carboxylic acid

• ChemBase ID: 253791
• Molecular Formular: C12H6F6N2O2
• Molecular Mass: 324.1786592
• Monoisotopic Mass: 324.03334676
• SMILES: c1(c(cnn1c1cc(C(F)(F)F)ccc1)C(=O)O)C(F)(F)F
• Canonical SMILES: OC(=O)c1cnn(c1C(F)(F)F)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C12H6F6N2O2/c13-11(14,15)6-2-1-3-7(4-6)20-9(12(16,17)18)8(5-19-20)10(21)22/h1-5H,(H,21,22)
• InChIKey: DEZNAYPQPAPVCM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(trifluoromethyl)-1-[3-(trifluoromethyl)phenyl]-1H-pyrazole-4-carboxylic acid
• IUPAC Traditional name: 5-(trifluoromethyl)-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carboxylic acid
• Synonyms: 5-(trifluoromethyl)-1-[3-(trifluoromethyl)phenyl]-1H-pyrazole-4-carboxylic acid

Database IDs

• MDL Number: MFCD09802052
• PubChem SID: 164309701
• PubChem CID: 13812947

CALCULATED PROPERTIES

• Acid pKa: 3.290539
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.1994593
• LogD (pH = 7.4): -0.03597239
• Log P: 3.3923454
• Molar Refractivity: 63.5008 cm^3
• Polarizability: 22.574135 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.406

Product Information

• Purity: 95%