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

• ChemBase ID: 282922
• Molecular Formular: C8H9F3N2O3
• Molecular Mass: 238.1638696
• Monoisotopic Mass: 238.05652682
• SMILES: c1(c(c(nn1CCO)C)C(=O)O)C(F)(F)F
• Canonical SMILES: OCCn1nc(c(c1C(F)(F)F)C(=O)O)C
• InChI: InChI=1S/C8H9F3N2O3/c1-4-5(7(15)16)6(8(9,10)11)13(12-4)2-3-14/h14H,2-3H2,1H3,(H,15,16)
• InChIKey: GURKAETXLQHHQB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD22369998
• PubChem SID: 180668453
• PubChem CID: 71695291

CALCULATED PROPERTIES

• Acid pKa: 3.1234834
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.090849
• LogD (pH = 7.4): -3.1663854
• Log P: 0.1554972
• Molar Refractivity: 58.9526 cm^3
• Polarizability: 17.118492 Å^3
• Polar Surface Area: 75.35 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 151 - 153°C
• Hydrophobicity(logP): -0.353

Product Information

• Purity: 95%