3-(4-chlorophenyl)-5-[[2-(2-fluorophenyl)-3H-imidazo[4,5-c]pyridin-5-ium-5-yl]methyl]-1,2-oxazole

C22H15ClFN4O+ — CID 91071568

About 3-(4-chlorophenyl)-5-[[2-(2-fluorophenyl)-3H-imidazo[4,5-c]pyridin-5-ium-5-yl]methyl]-1,2-oxazole

3-(4-chlorophenyl)-5-[[2-(2-fluorophenyl)-3H-imidazo[4,5-c]pyridin-5-ium-5-yl]methyl]-1,2-oxazole (PubChem CID 91071568) has the molecular formula C22H15ClFN4O+ and a molecular weight of 405.84 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-5-[[2-(2-fluorophenyl)-3H-imidazo[4,5-c]pyridin-5-ium-5-yl]methyl]-1,2-oxazole.

Molecular Properties

• Compound Name: 3-(4-chlorophenyl)-5-[[2-(2-fluorophenyl)-3H-imidazo[4,5-c]pyridin-5-ium-5-yl]methyl]-1,2-oxazole
• PubChem CID: 91071568
• Molecular Formula: C22H15ClFN4O+
• Molecular Weight: 405.84 g/mol
• Exact Mass: 405.09
• IUPAC Name: 3-(4-chlorophenyl)-5-[[2-(2-fluorophenyl)-3H-imidazo[4,5-c]pyridin-5-ium-5-yl]methyl]-1,2-oxazole
• SMILES: Fc1ccccc1-c1nc2cc[n+](Cc3cc(-c4ccc(Cl)cc4)no3)cc2[nH]1
• InChI: InChI=1S/C22H14ClFN4O/c23-15-7-5-14(6-8-15)20-11-16(29-27-20)12-28-10-9-19-21(13-28)26-22(25-19)17-3-1-2-4-18(17)24/h1-11,13H,12H2/p+1
• InChIKey: BIICMGFVVMXKNY-UHFFFAOYSA-O
• XLogP: 5.01
• TPSA: 58.59 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	405.84
LogP ≤ 5	5.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-5-[[2-(2-fluorophenyl)-3H-imidazo[4,5-c]pyridin-5-ium-5-yl]methyl]-1,2-oxazole?

The IUPAC name of 3-(4-chlorophenyl)-5-[[2-(2-fluorophenyl)-3H-imidazo[4,5-c]pyridin-5-ium-5-yl]methyl]-1,2-oxazole (CID 91071568) is 3-(4-chlorophenyl)-5-[[2-(2-fluorophenyl)-3H-imidazo[4,5-c]pyridin-5-ium-5-yl]methyl]-1,2-oxazole.

What is the SMILES notation for 3-(4-chlorophenyl)-5-[[2-(2-fluorophenyl)-3H-imidazo[4,5-c]pyridin-5-ium-5-yl]methyl]-1,2-oxazole?

The canonical SMILES for 3-(4-chlorophenyl)-5-[[2-(2-fluorophenyl)-3H-imidazo[4,5-c]pyridin-5-ium-5-yl]methyl]-1,2-oxazole is Fc1ccccc1-c1nc2cc[n+](Cc3cc(-c4ccc(Cl)cc4)no3)cc2[nH]1.

What is the InChIKey of 3-(4-chlorophenyl)-5-[[2-(2-fluorophenyl)-3H-imidazo[4,5-c]pyridin-5-ium-5-yl]methyl]-1,2-oxazole?

The InChIKey is BIICMGFVVMXKNY-UHFFFAOYSA-O. The full InChI is InChI=1S/C22H14ClFN4O/c23-15-7-5-14(6-8-15)20-11-16(29-27-20)12-28-10-9-19-21(13-28)26-22(25-19)17-3-1-2-4-18(17)24/h1-11,13H,12H2/p+1.

What are the key properties of 3-(4-chlorophenyl)-5-[[2-(2-fluorophenyl)-3H-imidazo[4,5-c]pyridin-5-ium-5-yl]methyl]-1,2-oxazole?

3-(4-chlorophenyl)-5-[[2-(2-fluorophenyl)-3H-imidazo[4,5-c]pyridin-5-ium-5-yl]methyl]-1,2-oxazole has a molecular weight of 405.84 g/mol, XLogP of 5.01, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(4-chlorophenyl)-5-[[2-(2-fluorophenyl)-3H-imidazo[4,5-c]pyridin-5-ium-5-yl]methyl]-1,2-oxazole is sourced from PubChem (CID 91071568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).