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

C25H15F5N7O+ — CID 90807756

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

5-[[2-(2,3-difluorophenyl)-3H-imidazo[4,5-d]pyridazin-5-ium-5-yl]methyl]-3-[4-(1H-pyrazol-4-yl)-2-(trifluoromethyl)phenyl]-1,2-oxazole (PubChem CID 90807756) has the molecular formula C25H15F5N7O+ and a molecular weight of 524.43 g/mol. Its IUPAC name is 5-[[2-(2,3-difluorophenyl)-3H-imidazo[4,5-d]pyridazin-5-ium-5-yl]methyl]-3-[4-(1H-pyrazol-4-yl)-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-(1H-pyrazol-4-yl)-2-(trifluoromethyl)phenyl]-1,2-oxazole
• PubChem CID: 90807756
• Molecular Formula: C25H15F5N7O+
• Molecular Weight: 524.43 g/mol
• Exact Mass: 524.13
• IUPAC Name: 5-[[2-(2,3-difluorophenyl)-3H-imidazo[4,5-d]pyridazin-5-ium-5-yl]methyl]-3-[4-(1H-pyrazol-4-yl)-2-(trifluoromethyl)phenyl]-1,2-oxazole
• SMILES: Fc1cccc(-c2nc3cn[n+](Cc4cc(-c5ccc(-c6cn[nH]c6)cc5C(F)(F)F)no4)cc3[nH]2)c1F
• InChI: InChI=1S/C25H14F5N7O/c26-19-3-1-2-17(23(19)27)24-34-21-10-33-37(12-22(21)35-24)11-15-7-20(36-38-15)16-5-4-13(14-8-31-32-9-14)6-18(16)25(28,29)30/h1-10,12H,11H2,(H,31,32,36)/p+1
• InChIKey: DXGVNAAHLALFDM-UHFFFAOYSA-O
• XLogP: 5.30
• TPSA: 100.16 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	524.43
LogP ≤ 5	5.30
H-Bond Donors ≤ 5	2
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-(1H-pyrazol-4-yl)-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-(1H-pyrazol-4-yl)-2-(trifluoromethyl)phenyl]-1,2-oxazole (CID 90807756) is 5-[[2-(2,3-difluorophenyl)-3H-imidazo[4,5-d]pyridazin-5-ium-5-yl]methyl]-3-[4-(1H-pyrazol-4-yl)-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-(1H-pyrazol-4-yl)-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-(1H-pyrazol-4-yl)-2-(trifluoromethyl)phenyl]-1,2-oxazole is Fc1cccc(-c2nc3cn[n+](Cc4cc(-c5ccc(-c6cn[nH]c6)cc5C(F)(F)F)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-(1H-pyrazol-4-yl)-2-(trifluoromethyl)phenyl]-1,2-oxazole?

The InChIKey is DXGVNAAHLALFDM-UHFFFAOYSA-O. The full InChI is InChI=1S/C25H14F5N7O/c26-19-3-1-2-17(23(19)27)24-34-21-10-33-37(12-22(21)35-24)11-15-7-20(36-38-15)16-5-4-13(14-8-31-32-9-14)6-18(16)25(28,29)30/h1-10,12H,11H2,(H,31,32,36)/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-(1H-pyrazol-4-yl)-2-(trifluoromethyl)phenyl]-1,2-oxazole?

5-[[2-(2,3-difluorophenyl)-3H-imidazo[4,5-d]pyridazin-5-ium-5-yl]methyl]-3-[4-(1H-pyrazol-4-yl)-2-(trifluoromethyl)phenyl]-1,2-oxazole has a molecular weight of 524.43 g/mol, XLogP of 5.30, 5 rotatable bonds, 2 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-(1H-pyrazol-4-yl)-2-(trifluoromethyl)phenyl]-1,2-oxazole is sourced from PubChem (CID 90807756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).