2-(6-chloropyridazin-3-yl)-5-oxo-2,5-dihydro-1H-pyrazole-3-carboxylic acid

• ChemBase ID: 264262
• Molecular Formular: C8H5ClN4O3
• Molecular Mass: 240.6033
• Monoisotopic Mass: 240.00501772
• SMILES: c1(n([nH]c(=O)c1)c1nnc(cc1)Cl)C(=O)O
• Canonical SMILES: Clc1ccc(nn1)n1[nH]c(=O)cc1C(=O)O
• InChI: InChI=1S/C8H5ClN4O3/c9-5-1-2-6(11-10-5)13-4(8(15)16)3-7(14)12-13/h1-3H,(H,12,14)(H,15,16)
• InChIKey: LYQWILISBLDALA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(6-chloropyridazin-3-yl)-5-oxo-2,5-dihydro-1H-pyrazole-3-carboxylic acid
• IUPAC Traditional name: 2-(6-chloropyridazin-3-yl)-5-oxo-1H-pyrazole-3-carboxylic acid
• Synonyms: 2-(6-chloropyridazin-3-yl)-5-oxo-2,5-dihydro-1H-pyrazole-3-carboxylic acid

Database IDs

• MDL Number: MFCD13196296
• PubChem SID: 164320172
• PubChem CID: 45792530

CALCULATED PROPERTIES

• Acid pKa: 2.4698174
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -2.6725984
• LogD (pH = 7.4): -3.8697574
• Log P: 0.2639529
• Molar Refractivity: 67.5072 cm^3
• Polarizability: 20.03161 Å^3
• Polar Surface Area: 95.42 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.954

Product Information

• Purity: 95%