4-chloro-1-(2,2-difluoroethyl)-1H-pyrazole-3-carboxylic acid

• ChemBase ID: 283475
• Molecular Formular: C6H5ClF2N2O2
• Molecular Mass: 210.5659064
• Monoisotopic Mass: 210.00076153
• SMILES: c1(nn(cc1Cl)CC(F)F)C(=O)O
• Canonical SMILES: FC(Cn1cc(c(n1)C(=O)O)Cl)F
• InChI: InChI=1S/C6H5ClF2N2O2/c7-3-1-11(2-4(8)9)10-5(3)6(12)13/h1,4H,2H2,(H,12,13)
• InChIKey: YOELFGBALFGCCR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-1-(2,2-difluoroethyl)-1H-pyrazole-3-carboxylic acid
• IUPAC Traditional name: 4-chloro-1-(2,2-difluoroethyl)pyrazole-3-carboxylic acid
• Synonyms: 4-chloro-1-(2,2-difluoroethyl)-1H-pyrazole-3-carboxylic acid

Database IDs

• MDL Number: MFCD08696511
• PubChem SID: 180669006
• PubChem CID: 19622801

CALCULATED PROPERTIES

• Acid pKa: 3.0359573
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.9149646
• LogD (pH = 7.4): -1.9552716
• Log P: 1.5149195
• Molar Refractivity: 51.2108 cm^3
• Polarizability: 15.000111 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.964

Product Information

• Purity: 95%