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

C25H18F2N7O+ — CID 91423670

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

5-[[2-(2,3-difluorophenyl)-3H-imidazo[4,5-d]pyridazin-5-ium-5-yl]methyl]-3-[4-(imidazol-1-ylmethyl)phenyl]-1,2-oxazole (PubChem CID 91423670) has the molecular formula C25H18F2N7O+ and a molecular weight of 470.46 g/mol. Its IUPAC name is 5-[[2-(2,3-difluorophenyl)-3H-imidazo[4,5-d]pyridazin-5-ium-5-yl]methyl]-3-[4-(imidazol-1-ylmethyl)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-(imidazol-1-ylmethyl)phenyl]-1,2-oxazole
• PubChem CID: 91423670
• Molecular Formula: C25H18F2N7O+
• Molecular Weight: 470.46 g/mol
• Exact Mass: 470.15
• IUPAC Name: 5-[[2-(2,3-difluorophenyl)-3H-imidazo[4,5-d]pyridazin-5-ium-5-yl]methyl]-3-[4-(imidazol-1-ylmethyl)phenyl]-1,2-oxazole
• SMILES: Fc1cccc(-c2nc3cn[n+](Cc4cc(-c5ccc(Cn6ccnc6)cc5)no4)cc3[nH]2)c1F
• InChI: InChI=1S/C25H17F2N7O/c26-20-3-1-2-19(24(20)27)25-30-22-11-29-34(14-23(22)31-25)13-18-10-21(32-35-18)17-6-4-16(5-7-17)12-33-9-8-28-15-33/h1-11,14-15H,12-13H2/p+1
• InChIKey: TZDMVPOCYQBSMD-UHFFFAOYSA-O
• XLogP: 4.14
• TPSA: 89.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	470.46
LogP ≤ 5	4.14
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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-(imidazol-1-ylmethyl)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-(imidazol-1-ylmethyl)phenyl]-1,2-oxazole (CID 91423670) is 5-[[2-(2,3-difluorophenyl)-3H-imidazo[4,5-d]pyridazin-5-ium-5-yl]methyl]-3-[4-(imidazol-1-ylmethyl)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-(imidazol-1-ylmethyl)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-(imidazol-1-ylmethyl)phenyl]-1,2-oxazole is Fc1cccc(-c2nc3cn[n+](Cc4cc(-c5ccc(Cn6ccnc6)cc5)no4)cc3[nH]2)c1F.

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

The InChIKey is TZDMVPOCYQBSMD-UHFFFAOYSA-O. The full InChI is InChI=1S/C25H17F2N7O/c26-20-3-1-2-19(24(20)27)25-30-22-11-29-34(14-23(22)31-25)13-18-10-21(32-35-18)17-6-4-16(5-7-17)12-33-9-8-28-15-33/h1-11,14-15H,12-13H2/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-(imidazol-1-ylmethyl)phenyl]-1,2-oxazole?

5-[[2-(2,3-difluorophenyl)-3H-imidazo[4,5-d]pyridazin-5-ium-5-yl]methyl]-3-[4-(imidazol-1-ylmethyl)phenyl]-1,2-oxazole has a molecular weight of 470.46 g/mol, XLogP of 4.14, 6 rotatable bonds, 1 hydrogen bond donors, and 6 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-(imidazol-1-ylmethyl)phenyl]-1,2-oxazole is sourced from PubChem (CID 91423670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).