6-[2-(3-bromopyrazol-1-yl)-5-ethylsulfanyl-1-methylimidazol-4-yl]-7-methyl-3-(1,1,2,2,2-pentafluoroethyl)imidazo[4,5-c]pyridazine

C17H14BrF5N8S — CID 176689628

About 6-[2-(3-bromopyrazol-1-yl)-5-ethylsulfanyl-1-methylimidazol-4-yl]-7-methyl-3-(1,1,2,2,2-pentafluoroethyl)imidazo[4,5-c]pyridazine

6-[2-(3-bromopyrazol-1-yl)-5-ethylsulfanyl-1-methylimidazol-4-yl]-7-methyl-3-(1,1,2,2,2-pentafluoroethyl)imidazo[4,5-c]pyridazine (PubChem CID 176689628) has the molecular formula C17H14BrF5N8S and a molecular weight of 537.32 g/mol. Its IUPAC name is 6-[2-(3-bromopyrazol-1-yl)-5-ethylsulfanyl-1-methylimidazol-4-yl]-7-methyl-3-(1,1,2,2,2-pentafluoroethyl)imidazo[4,5-c]pyridazine.

Molecular Properties

• Compound Name: 6-[2-(3-bromopyrazol-1-yl)-5-ethylsulfanyl-1-methylimidazol-4-yl]-7-methyl-3-(1,1,2,2,2-pentafluoroethyl)imidazo[4,5-c]pyridazine
• PubChem CID: 176689628
• Molecular Formula: C17H14BrF5N8S
• Molecular Weight: 537.32 g/mol
• Exact Mass: 536.02
• IUPAC Name: 6-[2-(3-bromopyrazol-1-yl)-5-ethylsulfanyl-1-methylimidazol-4-yl]-7-methyl-3-(1,1,2,2,2-pentafluoroethyl)imidazo[4,5-c]pyridazine
• SMILES: CCSc1c(-c2nc3cc(C(F)(F)C(F)(F)F)nnc3n2C)nc(-n2ccc(Br)n2)n1C
• InChI: InChI=1S/C17H14BrF5N8S/c1-4-32-14-11(25-15(30(14)3)31-6-5-10(18)28-31)13-24-8-7-9(16(19,20)17(21,22)23)26-27-12(8)29(13)2/h5-7H,4H2,1-3H3
• InChIKey: DIZJEJGJBDTJPO-UHFFFAOYSA-N
• XLogP: 4.48
• TPSA: 79.24 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	537.32
LogP ≤ 5	4.48
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[2-(3-bromopyrazol-1-yl)-5-ethylsulfanyl-1-methylimidazol-4-yl]-7-methyl-3-(1,1,2,2,2-pentafluoroethyl)imidazo[4,5-c]pyridazine?

The IUPAC name of 6-[2-(3-bromopyrazol-1-yl)-5-ethylsulfanyl-1-methylimidazol-4-yl]-7-methyl-3-(1,1,2,2,2-pentafluoroethyl)imidazo[4,5-c]pyridazine (CID 176689628) is 6-[2-(3-bromopyrazol-1-yl)-5-ethylsulfanyl-1-methylimidazol-4-yl]-7-methyl-3-(1,1,2,2,2-pentafluoroethyl)imidazo[4,5-c]pyridazine.

What is the SMILES notation for 6-[2-(3-bromopyrazol-1-yl)-5-ethylsulfanyl-1-methylimidazol-4-yl]-7-methyl-3-(1,1,2,2,2-pentafluoroethyl)imidazo[4,5-c]pyridazine?

The canonical SMILES for 6-[2-(3-bromopyrazol-1-yl)-5-ethylsulfanyl-1-methylimidazol-4-yl]-7-methyl-3-(1,1,2,2,2-pentafluoroethyl)imidazo[4,5-c]pyridazine is CCSc1c(-c2nc3cc(C(F)(F)C(F)(F)F)nnc3n2C)nc(-n2ccc(Br)n2)n1C.

What is the InChIKey of 6-[2-(3-bromopyrazol-1-yl)-5-ethylsulfanyl-1-methylimidazol-4-yl]-7-methyl-3-(1,1,2,2,2-pentafluoroethyl)imidazo[4,5-c]pyridazine?

The InChIKey is DIZJEJGJBDTJPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14BrF5N8S/c1-4-32-14-11(25-15(30(14)3)31-6-5-10(18)28-31)13-24-8-7-9(16(19,20)17(21,22)23)26-27-12(8)29(13)2/h5-7H,4H2,1-3H3.

What are the key properties of 6-[2-(3-bromopyrazol-1-yl)-5-ethylsulfanyl-1-methylimidazol-4-yl]-7-methyl-3-(1,1,2,2,2-pentafluoroethyl)imidazo[4,5-c]pyridazine?

6-[2-(3-bromopyrazol-1-yl)-5-ethylsulfanyl-1-methylimidazol-4-yl]-7-methyl-3-(1,1,2,2,2-pentafluoroethyl)imidazo[4,5-c]pyridazine has a molecular weight of 537.32 g/mol, XLogP of 4.48, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[2-(3-bromopyrazol-1-yl)-5-ethylsulfanyl-1-methylimidazol-4-yl]-7-methyl-3-(1,1,2,2,2-pentafluoroethyl)imidazo[4,5-c]pyridazine is sourced from PubChem (CID 176689628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).