1-(4-fluorophenyl)-4-methyl-1H-pyrazolo[3,4-d]pyridazine-7-thiol

• ChemBase ID: 115510
• Molecular Formular: C12H9FN4S
• Molecular Mass: 260.2900632
• Monoisotopic Mass: 260.05319553
• SMILES: c12n(ncc1c(nnc2S)C)c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)n1ncc2c1c(S)nnc2C
• InChI: InChI=1S/C12H9FN4S/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: LSQYXXPBTSRYCK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-fluorophenyl)-4-methyl-1H-pyrazolo[3,4-d]pyridazine-7-thiol
• IUPAC Traditional name: 1-(4-fluorophenyl)-4-methylpyrazolo[3,4-d]pyridazine-7-thiol
• Synonyms: 1-(4-fluorophenyl)-4-methyl-1H-pyrazolo[3,4-d]pyridazine-7-thiol

Database IDs

• MDL Number: MFCD11986590
• PubChem SID: 162100416
• PubChem CID: 33677589

CALCULATED PROPERTIES

• Acid pKa: 7.3327436
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.8058598
• LogD (pH = 7.4): 1.5244844
• Log P: 1.8422366
• Molar Refractivity: 71.585 cm^3
• Polarizability: 27.616636 Å^3
• Polar Surface Area: 43.6 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 3.47353

Product Information

• Purity: 95+%