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

• ChemBase ID: 115458
• Molecular Formular: C14H14N4O
• Molecular Mass: 254.28716
• Monoisotopic Mass: 254.11676109
• SMILES: c12c(n(nc2)c2ccccc2)c(=O)[nH]nc1C(C)C
• Canonical SMILES: CC(c1n[nH]c(=O)c2c1cnn2c1ccccc1)C
• InChI: InChI=1S/C14H14N4O/c1-9(2)12-11-8-15-18(10-6-4-3-5-7-10)13(11)14(19)17-16-12/h3-9H,1-2H3,(H,17,19)
• InChIKey: XELFGRJAZKMVIN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11986547
• PubChem SID: 162100080
• PubChem CID: 33677375

CALCULATED PROPERTIES

• Acid pKa: 10.797344
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.084374
• LogD (pH = 7.4): 2.0842218
• Log P: 2.0843759
• Molar Refractivity: 73.4369 cm^3
• Polarizability: 27.59661 Å^3
• Polar Surface Area: 59.28 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.48053

Product Information

• Purity: 95+%