1-(2,2-difluoroethyl)-3-(trifluoromethyl)-1H-pyrazole-5-carboxylic acid

• ChemBase ID: 283649
• Molecular Formular: C7H5F5N2O2
• Molecular Mass: 244.118816
• Monoisotopic Mass: 244.02711851
• SMILES: n1(c(cc(n1)C(F)(F)F)C(=O)O)CC(F)F
• Canonical SMILES: FC(Cn1nc(cc1C(=O)O)C(F)(F)F)F
• InChI: InChI=1S/C7H5F5N2O2/c8-5(9)2-14-3(6(15)16)1-4(13-14)7(10,11)12/h1,5H,2H2,(H,15,16)
• InChIKey: GKWRSEBOHQHGNA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD08696530
• PubChem SID: 180669180
• PubChem CID: 19622818

CALCULATED PROPERTIES

• Acid pKa: 3.255296
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.516513
• LogD (pH = 7.4): -1.7264773
• Log P: 1.7087245
• Molar Refractivity: 52.2572 cm^3
• Polarizability: 14.72441 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.745

Product Information

• Purity: 95%