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

• ChemBase ID: 282942
• Molecular Formular: C7H5F5N2O2
• Molecular Mass: 244.118816
• Monoisotopic Mass: 244.02711851
• SMILES: c1(c(c(n(n1)C)C(F)F)C(=O)O)C(F)(F)F
• Canonical SMILES: OC(=O)c1c(C(F)F)n(nc1C(F)(F)F)C
• InChI: InChI=1S/C7H5F5N2O2/c1-14-3(5(8)9)2(6(15)16)4(13-14)7(10,11)12/h5H,1H3,(H,15,16)
• InChIKey: HJJGDSOAEGXMJW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD22392255
• PubChem SID: 180668473
• PubChem CID: 71874104

CALCULATED PROPERTIES

• Acid pKa: 3.2106884
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.63581496
• LogD (pH = 7.4): -1.8120755
• Log P: 1.6314768
• Molar Refractivity: 52.7808 cm^3
• Polarizability: 14.717596 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.265

Product Information

• Purity: 95%