5-[[2-(2,3-difluorophenyl)-3H-imidazo[4,5-d]pyridazin-5-ium-5-yl]methyl]-3-[4-propoxy-2-(trifluoromethyl)phenyl]-1,2-oxazole

C25H19F5N5O2+ — CID 86576032

About 5-[[2-(2,3-difluorophenyl)-3H-imidazo[4,5-d]pyridazin-5-ium-5-yl]methyl]-3-[4-propoxy-2-(trifluoromethyl)phenyl]-1,2-oxazole

5-[[2-(2,3-difluorophenyl)-3H-imidazo[4,5-d]pyridazin-5-ium-5-yl]methyl]-3-[4-propoxy-2-(trifluoromethyl)phenyl]-1,2-oxazole (PubChem CID 86576032) has the molecular formula C25H19F5N5O2+ and a molecular weight of 516.45 g/mol. Its IUPAC name is 5-[[2-(2,3-difluorophenyl)-3H-imidazo[4,5-d]pyridazin-5-ium-5-yl]methyl]-3-[4-propoxy-2-(trifluoromethyl)phenyl]-1,2-oxazole.

Molecular Properties

• Compound Name: 5-[[2-(2,3-difluorophenyl)-3H-imidazo[4,5-d]pyridazin-5-ium-5-yl]methyl]-3-[4-propoxy-2-(trifluoromethyl)phenyl]-1,2-oxazole
• PubChem CID: 86576032
• Molecular Formula: C25H19F5N5O2+
• Molecular Weight: 516.45 g/mol
• Exact Mass: 516.15
• IUPAC Name: 5-[[2-(2,3-difluorophenyl)-3H-imidazo[4,5-d]pyridazin-5-ium-5-yl]methyl]-3-[4-propoxy-2-(trifluoromethyl)phenyl]-1,2-oxazole
• SMILES: CCCOc1ccc(-c2cc(C[n+]3cc4[nH]c(-c5cccc(F)c5F)nc4cn3)on2)c(C(F)(F)F)c1
• InChI: InChI=1S/C25H18F5N5O2/c1-2-8-36-14-6-7-16(18(9-14)25(28,29)30)20-10-15(37-34-20)12-35-13-22-21(11-31-35)32-24(33-22)17-4-3-5-19(26)23(17)27/h3-7,9-11,13H,2,8,12H2,1H3/p+1
• InChIKey: JAHJHJSMABRTMX-UHFFFAOYSA-O
• XLogP: 5.70
• TPSA: 80.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	516.45
LogP ≤ 5	5.70
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[[2-(2,3-difluorophenyl)-3H-imidazo[4,5-d]pyridazin-5-ium-5-yl]methyl]-3-[4-propoxy-2-(trifluoromethyl)phenyl]-1,2-oxazole?

The IUPAC name of 5-[[2-(2,3-difluorophenyl)-3H-imidazo[4,5-d]pyridazin-5-ium-5-yl]methyl]-3-[4-propoxy-2-(trifluoromethyl)phenyl]-1,2-oxazole (CID 86576032) is 5-[[2-(2,3-difluorophenyl)-3H-imidazo[4,5-d]pyridazin-5-ium-5-yl]methyl]-3-[4-propoxy-2-(trifluoromethyl)phenyl]-1,2-oxazole.

What is the SMILES notation for 5-[[2-(2,3-difluorophenyl)-3H-imidazo[4,5-d]pyridazin-5-ium-5-yl]methyl]-3-[4-propoxy-2-(trifluoromethyl)phenyl]-1,2-oxazole?

The canonical SMILES for 5-[[2-(2,3-difluorophenyl)-3H-imidazo[4,5-d]pyridazin-5-ium-5-yl]methyl]-3-[4-propoxy-2-(trifluoromethyl)phenyl]-1,2-oxazole is CCCOc1ccc(-c2cc(C[n+]3cc4[nH]c(-c5cccc(F)c5F)nc4cn3)on2)c(C(F)(F)F)c1.

What is the InChIKey of 5-[[2-(2,3-difluorophenyl)-3H-imidazo[4,5-d]pyridazin-5-ium-5-yl]methyl]-3-[4-propoxy-2-(trifluoromethyl)phenyl]-1,2-oxazole?

The InChIKey is JAHJHJSMABRTMX-UHFFFAOYSA-O. The full InChI is InChI=1S/C25H18F5N5O2/c1-2-8-36-14-6-7-16(18(9-14)25(28,29)30)20-10-15(37-34-20)12-35-13-22-21(11-31-35)32-24(33-22)17-4-3-5-19(26)23(17)27/h3-7,9-11,13H,2,8,12H2,1H3/p+1.

What are the key properties of 5-[[2-(2,3-difluorophenyl)-3H-imidazo[4,5-d]pyridazin-5-ium-5-yl]methyl]-3-[4-propoxy-2-(trifluoromethyl)phenyl]-1,2-oxazole?

5-[[2-(2,3-difluorophenyl)-3H-imidazo[4,5-d]pyridazin-5-ium-5-yl]methyl]-3-[4-propoxy-2-(trifluoromethyl)phenyl]-1,2-oxazole has a molecular weight of 516.45 g/mol, XLogP of 5.70, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[2-(2,3-difluorophenyl)-3H-imidazo[4,5-d]pyridazin-5-ium-5-yl]methyl]-3-[4-propoxy-2-(trifluoromethyl)phenyl]-1,2-oxazole is sourced from PubChem (CID 86576032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).