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

• ChemBase ID: 282943
• Molecular Formular: C8H7F5N2O2
• Molecular Mass: 258.145396
• Monoisotopic Mass: 258.04276857
• SMILES: c1(c(c(n(n1)CC)C(F)F)C(=O)O)C(F)(F)F
• Canonical SMILES: CCn1nc(c(c1C(F)F)C(=O)O)C(F)(F)F
• InChI: InChI=1S/C8H7F5N2O2/c1-2-15-4(6(9)10)3(7(16)17)5(14-15)8(11,12)13/h6H,2H2,1H3,(H,16,17)
• InChIKey: ZTGMJCHTVFENOR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD22392256
• PubChem SID: 180668474
• PubChem CID: 71874103

CALCULATED PROPERTIES

• Acid pKa: 3.2102203
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.27944443
• LogD (pH = 7.4): -1.455351
• Log P: 1.9882847
• Molar Refractivity: 57.5294 cm^3
• Polarizability: 16.431358 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.794

Product Information

• Purity: 95%