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

• ChemBase ID: 115462
• Molecular Formular: C14H14N4O
• Molecular Mass: 254.28716
• Monoisotopic Mass: 254.11676109
• SMILES: c12n(ncc1c(n[nH]c2=O)C)c1c(cc(cc1)C)C
• Canonical SMILES: Cc1ccc(c(c1)C)n1ncc2c1c(=O)[nH]nc2C
• InChI: InChI=1S/C14H14N4O/c1-8-4-5-12(9(2)6-8)18-13-11(7-15-18)10(3)16-17-14(13)19/h4-7H,1-3H3,(H,17,19)
• InChIKey: FBKBWQSLXAFXRS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11986551
• PubChem SID: 162100388
• PubChem CID: 33677390

CALCULATED PROPERTIES

• Acid pKa: 10.81106
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.8676946
• LogD (pH = 7.4): 1.8675473
• Log P: 1.8676965
• Molar Refractivity: 74.3179 cm^3
• Polarizability: 27.440435 Å^3
• Polar Surface Area: 59.28 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.26653

Product Information

• Purity: 95+%