1-ethyl-3,5-bis(trifluoromethyl)-1H-pyrazole-4-carboxylic acid

• ChemBase ID: 282939
• Molecular Formular: C8H6F6N2O2
• Molecular Mass: 276.1358592
• Monoisotopic Mass: 276.03334676
• SMILES: c1(c(nn(c1C(F)(F)F)CC)C(F)(F)F)C(=O)O
• Canonical SMILES: CCn1nc(c(c1C(F)(F)F)C(=O)O)C(F)(F)F
• InChI: InChI=1S/C8H6F6N2O2/c1-2-16-5(8(12,13)14)3(6(17)18)4(15-16)7(9,10)11/h2H2,1H3,(H,17,18)
• InChIKey: LOLMTTJIIBVHHI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-ethyl-3,5-bis(trifluoromethyl)-1H-pyrazole-4-carboxylic acid
• IUPAC Traditional name: 1-ethyl-3,5-bis(trifluoromethyl)pyrazole-4-carboxylic acid
• Synonyms: 1-ethyl-3,5-bis(trifluoromethyl)-1H-pyrazole-4-carboxylic acid

Database IDs

• MDL Number: MFCD22196673
• PubChem SID: 180668470
• PubChem CID: 72127187

CALCULATED PROPERTIES

• Acid pKa: 3.1710246
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.17254908
• LogD (pH = 7.4): -0.97336215
• Log P: 2.477045
• Molar Refractivity: 58.4191 cm^3
• Polarizability: 16.484013 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 89 - 91°C
• Hydrophobicity(logP): 1.002

Product Information

• Purity: 95%