4-cyclopropyl-1-(4-fluorophenyl)-1H,6H,7H-pyrazolo[3,4-d]pyridazin-7-one

• ChemBase ID: 115487
• Molecular Formular: C14H11FN4O
• Molecular Mass: 270.2617432
• Monoisotopic Mass: 270.09168921
• SMILES: c12c(n(nc2)c2ccc(cc2)F)c(=O)[nH]nc1C1CC1
• Canonical SMILES: Fc1ccc(cc1)n1ncc2c1c(=O)[nH]nc2C1CC1
• InChI: InChI=1S/C14H11FN4O/c15-9-3-5-10(6-4-9)19-13-11(7-16-19)12(8-1-2-8)17-18-14(13)20/h3-8H,1-2H2,(H,18,20)
• InChIKey: CAAXAXARVHIKGP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11986570
• PubChem SID: 162100368
• PubChem CID: 33677484

CALCULATED PROPERTIES

• Acid pKa: 10.796115
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.7633499
• LogD (pH = 7.4): 1.7631974
• Log P: 1.7633519
• Molar Refractivity: 71.8511 cm^3
• Polarizability: 26.567219 Å^3
• Polar Surface Area: 59.28 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.13953

Product Information

• Purity: 95+%