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

• ChemBase ID: 276529
• Molecular Formular: C11H7Cl2F2N3O2
• Molecular Mass: 322.0949864
• Monoisotopic Mass: 320.98833828
• SMILES: c1(n(nc(c1C(=O)O)C)c1ncccc1Cl)C(F)(F)Cl
• Canonical SMILES: Clc1cccnc1n1nc(c(c1C(Cl)(F)F)C(=O)O)C
• InChI: InChI=1S/C11H7Cl2F2N3O2/c1-5-7(10(19)20)8(11(13,14)15)18(17-5)9-6(12)3-2-4-16-9/h2-4H,1H3,(H,19,20)
• InChIKey: BLUGZARONXQMDA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD19382217
• PubChem SID: 164332439
• PubChem CID: 54594230

CALCULATED PROPERTIES

• Acid pKa: 3.1022346
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.4523825
• LogD (pH = 7.4): -0.6296605
• Log P: 2.8333833
• Molar Refractivity: 69.9148 cm^3
• Polarizability: 25.418678 Å^3
• Polar Surface Area: 68.01 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.416

Product Information

• Purity: 95%