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

• ChemBase ID: 115459
• Molecular Formular: C14H13FN4O
• Molecular Mass: 272.2776232
• Monoisotopic Mass: 272.10733928
• SMILES: c12c(n(nc2)c2ccc(cc2)F)c(=O)[nH]nc1C(C)C
• Canonical SMILES: Fc1ccc(cc1)n1ncc2c1c(=O)[nH]nc2C(C)C
• InChI: InChI=1S/C14H13FN4O/c1-8(2)12-11-7-16-19(13(11)14(20)18-17-12)10-5-3-9(15)4-6-10/h3-8H,1-2H3,(H,18,20)
• InChIKey: DCYMIIOQZFSCFC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11986548
• PubChem SID: 162101443
• PubChem CID: 33677379

CALCULATED PROPERTIES

• Acid pKa: 10.797334
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.2270758
• LogD (pH = 7.4): 2.2269237
• Log P: 2.2270777
• Molar Refractivity: 73.6533 cm^3
• Polarizability: 27.283026 Å^3
• Polar Surface Area: 59.28 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.63353

Product Information

• Purity: 95+%