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

• ChemBase ID: 115457
• Molecular Formular: C12H9FN4O
• Molecular Mass: 244.2244632
• Monoisotopic Mass: 244.07603915
• SMILES: c12c(cnn1c1ccc(cc1)F)c(n[nH]c2=O)C
• Canonical SMILES: Fc1ccc(cc1)n1ncc2c1c(=O)[nH]nc2C
• InChI: InChI=1S/C12H9FN4O/c1-7-10-6-14-17(11(10)12(18)16-15-7)9-4-2-8(13)3-5-9/h2-6H,1H3,(H,16,18)
• InChIKey: OLSKJBVIZNKUAZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11986546
• PubChem SID: 162100478
• PubChem CID: 33677371

CALCULATED PROPERTIES

• Acid pKa: 10.811975
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.98355377
• LogD (pH = 7.4): 0.98340666
• Log P: 0.9835557
• Molar Refractivity: 64.4519 cm^3
• Polarizability: 23.621204 Å^3
• Polar Surface Area: 59.28 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.78853

Product Information

• Purity: 95+%