1-(4-fluorophenyl)-4-(propan-2-yl)-1H-pyrazolo[3,4-d]pyridazine-7-thiol

• ChemBase ID: 115507
• Molecular Formular: C14H13FN4S
• Molecular Mass: 288.3432232
• Monoisotopic Mass: 288.08449566
• SMILES: c12c(n(nc1)c1ccc(cc1)F)c(nnc2C(C)C)S
• Canonical SMILES: Fc1ccc(cc1)n1ncc2c1c(S)nnc2C(C)C
• InChI: InChI=1S/C14H13FN4S/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: QYCZFQANAQRJOR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-fluorophenyl)-4-(propan-2-yl)-1H-pyrazolo[3,4-d]pyridazine-7-thiol
• IUPAC Traditional name: 1-(4-fluorophenyl)-4-isopropylpyrazolo[3,4-d]pyridazine-7-thiol
• Synonyms: 1-(4-fluorophenyl)-4-isopropyl-1H-pyrazolo[3,4-d]pyridazine-7-thiol

Database IDs

• MDL Number: MFCD11986587
• PubChem SID: 162100912
• PubChem CID: 33677575

CALCULATED PROPERTIES

• Acid pKa: 7.4661784
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.0681825
• LogD (pH = 7.4): 2.8301582
• Log P: 3.0857587
• Molar Refractivity: 80.7864 cm^3
• Polarizability: 31.300127 Å^3
• Polar Surface Area: 43.6 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 4.31853

Product Information

• Purity: 95+%