4-methyl-1-(2-methylphenyl)-1H,6H,7H-pyrazolo[3,4-d]pyridazin-7-one

• ChemBase ID: 115467
• Molecular Formular: C13H12N4O
• Molecular Mass: 240.26058
• Monoisotopic Mass: 240.10111102
• SMILES: c12n(ncc1c(n[nH]c2=O)C)c1c(C)cccc1
• Canonical SMILES: Cc1ccccc1n1ncc2c1c(=O)[nH]nc2C
• InChI: InChI=1S/C13H12N4O/c1-8-5-3-4-6-11(8)17-12-10(7-14-17)9(2)15-16-13(12)18/h3-7H,1-2H3,(H,16,18)
• InChIKey: JPELQTIISBQHJA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-1-(2-methylphenyl)-1H,6H,7H-pyrazolo[3,4-d]pyridazin-7-one
• IUPAC Traditional name: 4-methyl-1-(2-methylphenyl)-6H-pyrazolo[3,4-d]pyridazin-7-one
• Synonyms: 4-methyl-1-(2-methylphenyl)-1,6-dihydro-7H-pyrazolo[3,4-d]pyridazin-7-one

Database IDs

• MDL Number: MFCD11986555
• PubChem SID: 162100783
• PubChem CID: 33677411

CALCULATED PROPERTIES

• Acid pKa: 10.811061
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.3542732
• LogD (pH = 7.4): 1.3541259
• Log P: 1.3542751
• Molar Refractivity: 69.2767 cm^3
• Polarizability: 25.67856 Å^3
• Polar Surface Area: 59.28 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.93153

Product Information

• Purity: 95+%