5-(difluoromethyl)-1-(2-hydroxyethyl)-3-(trifluoromethyl)-1H-pyrazole-4-carboxylic acid

• ChemBase ID: 282944
• Molecular Formular: C8H7F5N2O3
• Molecular Mass: 274.144796
• Monoisotopic Mass: 274.03768319
• SMILES: c1(c(c(n(n1)CCO)C(F)F)C(=O)O)C(F)(F)F
• Canonical SMILES: OCCn1nc(c(c1C(F)F)C(=O)O)C(F)(F)F
• InChI: InChI=1S/C8H7F5N2O3/c9-6(10)4-3(7(17)18)5(8(11,12)13)14-15(4)1-2-16/h6,16H,1-2H2,(H,17,18)
• InChIKey: SFMUFFLVYUEIQR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(difluoromethyl)-1-(2-hydroxyethyl)-3-(trifluoromethyl)-1H-pyrazole-4-carboxylic acid
• IUPAC Traditional name: 5-(difluoromethyl)-1-(2-hydroxyethyl)-3-(trifluoromethyl)pyrazole-4-carboxylic acid
• Synonyms: 5-(difluoromethyl)-1-(2-hydroxyethyl)-3-(trifluoromethyl)-1H-pyrazole-4-carboxylic acid

Database IDs

• MDL Number: MFCD22392257
• PubChem SID: 180668475
• PubChem CID: 71874102

CALCULATED PROPERTIES

• Acid pKa: 3.2099655
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.3265917
• LogD (pH = 7.4): -2.5023062
• Log P: 0.9413747
• Molar Refractivity: 59.0731 cm^3
• Polarizability: 17.198559 Å^3
• Polar Surface Area: 75.35 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.427

Product Information

• Purity: 95%