5-[3-chloro-6-(4-chlorotriazol-1-yl)-2-fluorophenyl]-2-[(1R)-3-methoxy-1-[4-(3-methyltriazol-4-yl)pyrazol-1-yl]propyl]-1-oxidopyridin-1-ium

C23H20Cl2FN9O2 — CID 167421497

About 5-[3-chloro-6-(4-chlorotriazol-1-yl)-2-fluorophenyl]-2-[(1R)-3-methoxy-1-[4-(3-methyltriazol-4-yl)pyrazol-1-yl]propyl]-1-oxidopyridin-1-ium

5-[3-chloro-6-(4-chlorotriazol-1-yl)-2-fluorophenyl]-2-[(1R)-3-methoxy-1-[4-(3-methyltriazol-4-yl)pyrazol-1-yl]propyl]-1-oxidopyridin-1-ium (PubChem CID 167421497) has the molecular formula C23H20Cl2FN9O2 and a molecular weight of 544.38 g/mol. Its IUPAC name is 5-[3-chloro-6-(4-chlorotriazol-1-yl)-2-fluorophenyl]-2-[(1R)-3-methoxy-1-[4-(3-methyltriazol-4-yl)pyrazol-1-yl]propyl]-1-oxidopyridin-1-ium.

Molecular Properties

• Compound Name: 5-[3-chloro-6-(4-chlorotriazol-1-yl)-2-fluorophenyl]-2-[(1R)-3-methoxy-1-[4-(3-methyltriazol-4-yl)pyrazol-1-yl]propyl]-1-oxidopyridin-1-ium
• PubChem CID: 167421497
• Molecular Formula: C23H20Cl2FN9O2
• Molecular Weight: 544.38 g/mol
• Exact Mass: 543.11
• IUPAC Name: 5-[3-chloro-6-(4-chlorotriazol-1-yl)-2-fluorophenyl]-2-[(1R)-3-methoxy-1-[4-(3-methyltriazol-4-yl)pyrazol-1-yl]propyl]-1-oxidopyridin-1-ium
• SMILES: COCC[C@H](c1ccc(-c2c(-n3cc(Cl)nn3)ccc(Cl)c2F)c[n+]1[O-])n1cc(-c2cnnn2C)cn1
• InChI: InChI=1S/C23H20Cl2FN9O2/c1-32-20(10-27-30-32)15-9-28-33(11-15)17(7-8-37-2)18-5-3-14(12-35(18)36)22-19(6-4-16(24)23(22)26)34-13-21(25)29-31-34/h3-6,9-13,17H,7-8H2,1-2H3/t17-/m1/s1
• InChIKey: STWDKGKUMOJUEH-QGZVFWFLSA-N
• XLogP: 3.63
• TPSA: 115.41 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	544.38
LogP ≤ 5	3.63
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[3-chloro-6-(4-chlorotriazol-1-yl)-2-fluorophenyl]-2-[(1R)-3-methoxy-1-[4-(3-methyltriazol-4-yl)pyrazol-1-yl]propyl]-1-oxidopyridin-1-ium?

The IUPAC name of 5-[3-chloro-6-(4-chlorotriazol-1-yl)-2-fluorophenyl]-2-[(1R)-3-methoxy-1-[4-(3-methyltriazol-4-yl)pyrazol-1-yl]propyl]-1-oxidopyridin-1-ium (CID 167421497) is 5-[3-chloro-6-(4-chlorotriazol-1-yl)-2-fluorophenyl]-2-[(1R)-3-methoxy-1-[4-(3-methyltriazol-4-yl)pyrazol-1-yl]propyl]-1-oxidopyridin-1-ium.

What is the SMILES notation for 5-[3-chloro-6-(4-chlorotriazol-1-yl)-2-fluorophenyl]-2-[(1R)-3-methoxy-1-[4-(3-methyltriazol-4-yl)pyrazol-1-yl]propyl]-1-oxidopyridin-1-ium?

The canonical SMILES for 5-[3-chloro-6-(4-chlorotriazol-1-yl)-2-fluorophenyl]-2-[(1R)-3-methoxy-1-[4-(3-methyltriazol-4-yl)pyrazol-1-yl]propyl]-1-oxidopyridin-1-ium is COCC[C@H](c1ccc(-c2c(-n3cc(Cl)nn3)ccc(Cl)c2F)c[n+]1[O-])n1cc(-c2cnnn2C)cn1.

What is the InChIKey of 5-[3-chloro-6-(4-chlorotriazol-1-yl)-2-fluorophenyl]-2-[(1R)-3-methoxy-1-[4-(3-methyltriazol-4-yl)pyrazol-1-yl]propyl]-1-oxidopyridin-1-ium?

The InChIKey is STWDKGKUMOJUEH-QGZVFWFLSA-N. The full InChI is InChI=1S/C23H20Cl2FN9O2/c1-32-20(10-27-30-32)15-9-28-33(11-15)17(7-8-37-2)18-5-3-14(12-35(18)36)22-19(6-4-16(24)23(22)26)34-13-21(25)29-31-34/h3-6,9-13,17H,7-8H2,1-2H3/t17-/m1/s1.

What are the key properties of 5-[3-chloro-6-(4-chlorotriazol-1-yl)-2-fluorophenyl]-2-[(1R)-3-methoxy-1-[4-(3-methyltriazol-4-yl)pyrazol-1-yl]propyl]-1-oxidopyridin-1-ium?

5-[3-chloro-6-(4-chlorotriazol-1-yl)-2-fluorophenyl]-2-[(1R)-3-methoxy-1-[4-(3-methyltriazol-4-yl)pyrazol-1-yl]propyl]-1-oxidopyridin-1-ium has a molecular weight of 544.38 g/mol, XLogP of 3.63, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[3-chloro-6-(4-chlorotriazol-1-yl)-2-fluorophenyl]-2-[(1R)-3-methoxy-1-[4-(3-methyltriazol-4-yl)pyrazol-1-yl]propyl]-1-oxidopyridin-1-ium is sourced from PubChem (CID 167421497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).