4-methyl-1-phenyl-1H,6H,7H-pyrazolo[3,4-d]pyridazin-7-one

• ChemBase ID: 115461
• Molecular Formular: C12H10N4O
• Molecular Mass: 226.234
• Monoisotopic Mass: 226.08546096
• SMILES: c12c(cnn1c1ccccc1)c(n[nH]c2=O)C
• Canonical SMILES: O=c1[nH]nc(c2c1n(nc2)c1ccccc1)C
• InChI: InChI=1S/C12H10N4O/c1-8-10-7-13-16(9-5-3-2-4-6-9)11(10)12(17)15-14-8/h2-7H,1H3,(H,15,17)
• InChIKey: QRGZOYXSZJBBRC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11986550
• PubChem SID: 162101468
• PubChem CID: 12240773

CALCULATED PROPERTIES

• Acid pKa: 10.811985
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.84085184
• LogD (pH = 7.4): 0.84070474
• Log P: 0.84085375
• Molar Refractivity: 64.2355 cm^3
• Polarizability: 23.915672 Å^3
• Polar Surface Area: 59.28 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.63553

Product Information

• Purity: 95+%