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

• ChemBase ID: 282940
• Molecular Formular: C8H6F6N2O3
• Molecular Mass: 292.1352592
• Monoisotopic Mass: 292.02826138
• SMILES: c1(c(nn(c1C(F)(F)F)CCO)C(F)(F)F)C(=O)O
• Canonical SMILES: OCCn1nc(c(c1C(F)(F)F)C(=O)O)C(F)(F)F
• InChI: InChI=1S/C8H6F6N2O3/c9-7(10,11)4-3(6(18)19)5(8(12,13)14)16(15-4)1-2-17/h17H,1-2H2,(H,18,19)
• InChIKey: SOBZUPGWKDCOSW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD22392254
• PubChem SID: 180668471
• PubChem CID: 71874105

CALCULATED PROPERTIES

• LogD (pH = 7.4): -2.020312
• Log P: 1.4301351
• Molar Refractivity: 59.9628 cm^3
• Polarizability: 17.256874 Å^3
• Polar Surface Area: 75.35 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 3.1707833
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.874585

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.219

Product Information

• Purity: 95%