1-(6-chloropyridazin-3-yl)-5-(trifluoromethyl)-1H-pyrazole-4-carboxylic acid

• ChemBase ID: 258930
• Molecular Formular: C9H4ClF3N4O2
• Molecular Mass: 292.6018696
• Monoisotopic Mass: 291.99748773
• SMILES: c1(n(ncc1C(=O)O)c1nnc(cc1)Cl)C(F)(F)F
• Canonical SMILES: Clc1ccc(nn1)n1ncc(c1C(F)(F)F)C(=O)O
• InChI: InChI=1S/C9H4ClF3N4O2/c10-5-1-2-6(16-15-5)17-7(9(11,12)13)4(3-14-17)8(18)19/h1-3H,(H,18,19)
• InChIKey: XIJLPUPDQMJWDQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(6-chloropyridazin-3-yl)-5-(trifluoromethyl)-1H-pyrazole-4-carboxylic acid
• IUPAC Traditional name: 1-(6-chloropyridazin-3-yl)-5-(trifluoromethyl)pyrazole-4-carboxylic acid
• Synonyms: 1-(6-chloropyridazin-3-yl)-5-(trifluoromethyl)-1H-pyrazole-4-carboxylic acid

Database IDs

• MDL Number: MFCD09727784
• PubChem SID: 164314840
• PubChem CID: 16781090

CALCULATED PROPERTIES

• Acid pKa: 3.2871056
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.46001726
• LogD (pH = 7.4): -1.6932106
• Log P: 1.7357339
• Molar Refractivity: 61.4131 cm^3
• Polarizability: 20.950682 Å^3
• Polar Surface Area: 80.9 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 99 - 101°C
• Hydrophobicity(logP): 0.821

Product Information

• Purity: 95%