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

• ChemBase ID: 282935
• Molecular Formular: C8H9ClF2N2O3
• Molecular Mass: 254.6184664
• Monoisotopic Mass: 254.02697628
• SMILES: c1(c(c(nn1CCO)C)C(=O)O)C(F)(F)Cl
• Canonical SMILES: OCCn1nc(c(c1C(Cl)(F)F)C(=O)O)C
• InChI: InChI=1S/C8H9ClF2N2O3/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: JWAHWBGWQJTYSA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD22370001
• PubChem SID: 180668466
• PubChem CID: 73357675

CALCULATED PROPERTIES

• Acid pKa: 3.1478567
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.8665049
• LogD (pH = 7.4): -2.9569812
• Log P: 0.34784228
• Molar Refractivity: 63.7874 cm^3
• Polarizability: 19.142397 Å^3
• Polar Surface Area: 75.35 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 124 - 126°C
• Hydrophobicity(logP): 0.336

Product Information

• Purity: 95%