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

• ChemBase ID: 115481
• Molecular Formular: C15H16N4O
• Molecular Mass: 268.31374
• Monoisotopic Mass: 268.13241115
• SMILES: c12c(c(n[nH]c2=O)C(C)C)cnn1c1c(C)cccc1
• Canonical SMILES: Cc1ccccc1n1ncc2c1c(=O)[nH]nc2C(C)C
• InChI: InChI=1S/C15H16N4O/c1-9(2)13-11-8-16-19(14(11)15(20)18-17-13)12-7-5-4-6-10(12)3/h4-9H,1-3H3,(H,18,20)
• InChIKey: JKZDCHCPRJLKMJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11986569
• PubChem SID: 162100838
• PubChem CID: 33677479

CALCULATED PROPERTIES

• Acid pKa: 10.796427
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.5977952
• LogD (pH = 7.4): 2.597643
• Log P: 2.5977972
• Molar Refractivity: 78.4781 cm^3
• Polarizability: 29.360449 Å^3
• Polar Surface Area: 59.28 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.77653

Product Information

• Purity: 95+%