1-(6-chloropyridazin-3-yl)-3-methyl-4,5-dihydro-1H-pyrazol-5-one

• ChemBase ID: 269524
• Molecular Formular: C8H7ClN4O
• Molecular Mass: 210.62038
• Monoisotopic Mass: 210.03083854
• SMILES: N1(C(=O)CC(=N1)C)c1nnc(cc1)Cl
• Canonical SMILES: CC1=NN(C(=O)C1)c1ccc(nn1)Cl
• InChI: InChI=1S/C8H7ClN4O/c1-5-4-8(14)13(12-5)7-3-2-6(9)10-11-7/h2-3H,4H2,1H3
• InChIKey: HDASDUGTBNZTRH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(6-chloropyridazin-3-yl)-3-methyl-4,5-dihydro-1H-pyrazol-5-one
• IUPAC Traditional name: 2-(6-chloropyridazin-3-yl)-5-methyl-4H-pyrazol-3-one
• Synonyms: 1-(6-chloropyridazin-3-yl)-3-methyl-4,5-dihydro-1H-pyrazol-5-one

Database IDs

• MDL Number: MFCD02582395
• PubChem SID: 164325434
• PubChem CID: 16462470

CALCULATED PROPERTIES

• Acid pKa: 13.318488
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.7479376
• LogD (pH = 7.4): 0.7479371
• Log P: 0.7479376
• Molar Refractivity: 53.3785 cm^3
• Polarizability: 19.167809 Å^3
• Polar Surface Area: 58.45 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 229 - 231°C
• Hydrophobicity(logP): -0.532

Product Information

• Purity: 95%