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

• ChemBase ID: 257571
• Molecular Formular: C7H7F3N2O3
• Molecular Mass: 224.1372896
• Monoisotopic Mass: 224.04087675
• SMILES: c1(c(cnn1CCO)C(=O)O)C(F)(F)F
• Canonical SMILES: OCCn1ncc(c1C(F)(F)F)C(=O)O
• InChI: InChI=1S/C7H7F3N2O3/c8-7(9,10)5-4(6(14)15)3-11-12(5)1-2-13/h3,13H,1-2H2,(H,14,15)
• InChIKey: DXYXYTCPRPGAJM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11121120
• PubChem SID: 164313481
• PubChem CID: 29295016

CALCULATED PROPERTIES

• Acid pKa: 3.2998738
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.0189292
• LogD (pH = 7.4): -3.26022
• Log P: 0.16643637
• Molar Refractivity: 54.3611 cm^3
• Polarizability: 15.432248 Å^3
• Polar Surface Area: 75.35 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.13

Product Information

• Purity: 95%