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

• ChemBase ID: 271964
• Molecular Formular: C10H5ClF3N3O2
• Molecular Mass: 291.6138096
• Monoisotopic Mass: 291.00223876
• SMILES: n1(c(c(cn1)C(=O)O)C(F)(F)F)c1ncccc1Cl
• Canonical SMILES: Clc1cccnc1n1ncc(c1C(F)(F)F)C(=O)O
• InChI: InChI=1S/C10H5ClF3N3O2/c11-6-2-1-3-15-8(6)17-7(10(12,13)14)5(4-16-17)9(18)19/h1-4H,(H,18,19)
• InChIKey: AAOQQWDQWALLNL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD18089468
• PubChem SID: 164327874
• PubChem CID: 50990496

CALCULATED PROPERTIES

• Acid pKa: 3.2871945
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.29960763
• LogD (pH = 7.4): -0.93361074
• Log P: 2.4953265
• Molar Refractivity: 60.4885 cm^3
• Polarizability: 21.655241 Å^3
• Polar Surface Area: 68.01 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 149 - 151°C
• Hydrophobicity(logP): 1.778

Product Information

• Purity: 95%