1-[1-(6-chloropyridazin-3-yl)-5-methyl-1H-pyrazol-4-yl]ethan-1-one

• ChemBase ID: 81283
• Molecular Formular: C10H9ClN4O
• Molecular Mass: 236.65766
• Monoisotopic Mass: 236.04648861
• SMILES: n1(c2ccc(nn2)Cl)c(c(C(=O)C)cn1)C
• Canonical SMILES: Clc1ccc(nn1)n1ncc(c1C)C(=O)C
• InChI: InChI=1S/C10H9ClN4O/c1-6-8(7(2)16)5-12-15(6)10-4-3-9(11)13-14-10/h3-5H,1-2H3
• InChIKey: ARRSEBFTQWEQEK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[1-(6-chloropyridazin-3-yl)-5-methyl-1H-pyrazol-4-yl]ethan-1-one
• IUPAC Traditional name: 1-[1-(6-chloropyridazin-3-yl)-5-methylpyrazol-4-yl]ethanone
• Synonyms: 4-Acetyl-1-(6-chloropyridazin-3-yl)-5-methyl-1H-pyrazole; 1-[1-(6-Chloropyridazin-3-yl)-5-methyl-1H-pyrazol-4-yl]ethan-1-one

Database IDs

• MDL Number: MFCD00103044
• PubChem SID: 162068402
• PubChem CID: 6409792

CALCULATED PROPERTIES

• Acid pKa: 15.316326
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.0374919
• LogD (pH = 7.4): 1.0375099
• Log P: 1.0375102
• Molar Refractivity: 63.8582 cm^3
• Polarizability: 22.475517 Å^3
• Polar Surface Area: 60.67 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful/Irritant