5-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-1-oxido-2-[1-(4-pyridin-4-ylpyrazol-1-yl)-2-[3-(trifluoromethyl)pyrazol-1-yl]ethyl]pyridin-1-ium

C26H17ClF4N10O — CID 167421737

About 5-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-1-oxido-2-[1-(4-pyridin-4-ylpyrazol-1-yl)-2-[3-(trifluoromethyl)pyrazol-1-yl]ethyl]pyridin-1-ium

5-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-1-oxido-2-[1-(4-pyridin-4-ylpyrazol-1-yl)-2-[3-(trifluoromethyl)pyrazol-1-yl]ethyl]pyridin-1-ium (PubChem CID 167421737) has the molecular formula C26H17ClF4N10O and a molecular weight of 596.94 g/mol. Its IUPAC name is 5-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-1-oxido-2-[1-(4-pyridin-4-ylpyrazol-1-yl)-2-[3-(trifluoromethyl)pyrazol-1-yl]ethyl]pyridin-1-ium.

Molecular Properties

• Compound Name: 5-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-1-oxido-2-[1-(4-pyridin-4-ylpyrazol-1-yl)-2-[3-(trifluoromethyl)pyrazol-1-yl]ethyl]pyridin-1-ium
• PubChem CID: 167421737
• Molecular Formula: C26H17ClF4N10O
• Molecular Weight: 596.94 g/mol
• Exact Mass: 596.12
• IUPAC Name: 5-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-1-oxido-2-[1-(4-pyridin-4-ylpyrazol-1-yl)-2-[3-(trifluoromethyl)pyrazol-1-yl]ethyl]pyridin-1-ium
• SMILES: [O-][n+]1cc(-c2c(-n3cnnn3)ccc(Cl)c2F)ccc1C(Cn1ccc(C(F)(F)F)n1)n1cc(-c2ccncc2)cn1
• InChI: InChI=1S/C26H17ClF4N10O/c27-19-2-4-21(40-15-33-36-37-40)24(25(19)28)17-1-3-20(41(42)13-17)22(14-38-10-7-23(35-38)26(29,30)31)39-12-18(11-34-39)16-5-8-32-9-6-16/h1-13,15,22H,14H2
• InChIKey: ZNHBXQATWNRUAL-UHFFFAOYSA-N
• XLogP: 4.52
• TPSA: 119.07 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	596.94
LogP ≤ 5	4.52
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-2-fluoro-6-(tetrazol-1-yl)phenyl]-1-oxido-2-[1-(4-pyridin-4-ylpyrazol-1-yl)-2-[3-(trifluoromethyl)pyrazol-1-yl]ethyl]pyridin-1-ium?

The IUPAC name of 5-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-1-oxido-2-[1-(4-pyridin-4-ylpyrazol-1-yl)-2-[3-(trifluoromethyl)pyrazol-1-yl]ethyl]pyridin-1-ium (CID 167421737) is 5-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-1-oxido-2-[1-(4-pyridin-4-ylpyrazol-1-yl)-2-[3-(trifluoromethyl)pyrazol-1-yl]ethyl]pyridin-1-ium.

What is the SMILES notation for 5-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-1-oxido-2-[1-(4-pyridin-4-ylpyrazol-1-yl)-2-[3-(trifluoromethyl)pyrazol-1-yl]ethyl]pyridin-1-ium?

The canonical SMILES for 5-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-1-oxido-2-[1-(4-pyridin-4-ylpyrazol-1-yl)-2-[3-(trifluoromethyl)pyrazol-1-yl]ethyl]pyridin-1-ium is [O-][n+]1cc(-c2c(-n3cnnn3)ccc(Cl)c2F)ccc1C(Cn1ccc(C(F)(F)F)n1)n1cc(-c2ccncc2)cn1.

What is the InChIKey of 5-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-1-oxido-2-[1-(4-pyridin-4-ylpyrazol-1-yl)-2-[3-(trifluoromethyl)pyrazol-1-yl]ethyl]pyridin-1-ium?

The InChIKey is ZNHBXQATWNRUAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H17ClF4N10O/c27-19-2-4-21(40-15-33-36-37-40)24(25(19)28)17-1-3-20(41(42)13-17)22(14-38-10-7-23(35-38)26(29,30)31)39-12-18(11-34-39)16-5-8-32-9-6-16/h1-13,15,22H,14H2.

What are the key properties of 5-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-1-oxido-2-[1-(4-pyridin-4-ylpyrazol-1-yl)-2-[3-(trifluoromethyl)pyrazol-1-yl]ethyl]pyridin-1-ium?

5-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-1-oxido-2-[1-(4-pyridin-4-ylpyrazol-1-yl)-2-[3-(trifluoromethyl)pyrazol-1-yl]ethyl]pyridin-1-ium has a molecular weight of 596.94 g/mol, XLogP of 4.52, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-1-oxido-2-[1-(4-pyridin-4-ylpyrazol-1-yl)-2-[3-(trifluoromethyl)pyrazol-1-yl]ethyl]pyridin-1-ium is sourced from PubChem (CID 167421737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).