1-(6-ethoxypyridazin-3-yl)-5-methyl-1H-pyrazole-4-carboxylic acid

• ChemBase ID: 253477
• Molecular Formular: C11H12N4O3
• Molecular Mass: 248.23798
• Monoisotopic Mass: 248.09094026
• SMILES: n1(c(c(cn1)C(=O)O)C)c1nnc(cc1)OCC
• Canonical SMILES: CCOc1ccc(nn1)n1ncc(c1C)C(=O)O
• InChI: InChI=1S/C11H12N4O3/c1-3-18-10-5-4-9(13-14-10)15-7(2)8(6-12-15)11(16)17/h4-6H,3H2,1-2H3,(H,16,17)
• InChIKey: LVJCQHONUGHDDT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(6-ethoxypyridazin-3-yl)-5-methyl-1H-pyrazole-4-carboxylic acid
• IUPAC Traditional name: 1-(6-ethoxypyridazin-3-yl)-5-methylpyrazole-4-carboxylic acid
• Synonyms: 1-(6-ethoxypyridazin-3-yl)-5-methyl-1H-pyrazole-4-carboxylic acid

Database IDs

• MDL Number: MFCD09040534
• PubChem SID: 164309387
• PubChem CID: 16227846

CALCULATED PROPERTIES

• Acid pKa: 3.244892
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.1373502
• LogD (pH = 7.4): -2.3322144
• Log P: 1.106818
• Molar Refractivity: 66.3708 cm^3
• Polarizability: 23.524097 Å^3
• Polar Surface Area: 90.13 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 227 - 229°C
• Hydrophobicity(logP): 1.243

Product Information

• Purity: 95%