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

• ChemBase ID: 282927
• Molecular Formular: C8H10F2N2O3
• Molecular Mass: 220.1734064
• Monoisotopic Mass: 220.06594863
• SMILES: c1(c(c(nn1CCO)C)C(=O)O)C(F)F
• Canonical SMILES: OCCn1nc(c(c1C(F)F)C(=O)O)C
• InChI: InChI=1S/C8H10F2N2O3/c1-4-5(8(14)15)6(7(9)10)12(11-4)2-3-13/h7,13H,2-3H2,1H3,(H,14,15)
• InChIKey: MIBMQEOTNJVQLH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD22370000
• PubChem SID: 180668458
• PubChem CID: 72127188

CALCULATED PROPERTIES

• Acid pKa: 3.1735253
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.5438666
• LogD (pH = 7.4): -3.6495445
• Log P: -0.3647312
• Molar Refractivity: 58.0629 cm^3
• Polarizability: 17.154675 Å^3
• Polar Surface Area: 75.35 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 148 - 150°C
• Hydrophobicity(logP): -0.567

Product Information

• Purity: 95%