1-(6-chloropyridazin-3-yl)-3-methyl-1H-pyrazol-5-ol

• ChemBase ID: 123241
• Molecular Formular: C8H7ClN4O
• Molecular Mass: 210.62038
• Monoisotopic Mass: 210.03083854
• SMILES: n1(c(cc(n1)C)O)c1nnc(cc1)Cl
• Canonical SMILES: Clc1ccc(nn1)n1nc(cc1O)C
• InChI: InChI=1S/C8H7ClN4O/c1-5-4-8(14)13(12-5)7-3-2-6(9)10-11-7/h2-4,14H,1H3
• InChIKey: SZUZPJSZDBWCRJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(6-chloropyridazin-3-yl)-3-methyl-1H-pyrazol-5-ol
• IUPAC Traditional name: 2-(6-chloropyridazin-3-yl)-5-methylpyrazol-3-ol
• Synonyms: 1-(6-chloropyridazin-3-yl)-3-methyl-1H-pyrazol-5-ol

Database IDs

• PubChem SID: 162217594
• PubChem CID: 12562829

CALCULATED PROPERTIES

• Acid pKa: 5.830052
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.0356102
• LogD (pH = 7.4): -0.09347017
• Log P: 1.1973972
• Molar Refractivity: 54.1314 cm^3
• Polarizability: 19.36419 Å^3
• Polar Surface Area: 63.83 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true