4-[1-[1-[5-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-3-(trideuteriomethoxy)propyl]pyrazol-4-yl]-N-(trideuteriomethyl)aniline

C26H24ClFN8O2 — CID 167422632

About 4-[1-[1-[5-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-3-(trideuteriomethoxy)propyl]pyrazol-4-yl]-N-(trideuteriomethyl)aniline

4-[1-[1-[5-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-3-(trideuteriomethoxy)propyl]pyrazol-4-yl]-N-(trideuteriomethyl)aniline (PubChem CID 167422632) has the molecular formula C26H24ClFN8O2 and a molecular weight of 541.02 g/mol. Its IUPAC name is 4-[1-[1-[5-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-3-(trideuteriomethoxy)propyl]pyrazol-4-yl]-N-(trideuteriomethyl)aniline.

Molecular Properties

• Compound Name: 4-[1-[1-[5-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-3-(trideuteriomethoxy)propyl]pyrazol-4-yl]-N-(trideuteriomethyl)aniline
• PubChem CID: 167422632
• Molecular Formula: C26H24ClFN8O2
• Molecular Weight: 541.02 g/mol
• Exact Mass: 540.21
• IUPAC Name: 4-[1-[1-[5-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-3-(trideuteriomethoxy)propyl]pyrazol-4-yl]-N-(trideuteriomethyl)aniline
• SMILES: [2H]C([2H])([2H])Nc1ccc(-c2cnn(C(CCOC([2H])([2H])[2H])c3ccc(-c4c(-n5cnnn5)ccc(Cl)c4F)c[n+]3[O-])c2)cc1
• InChI: InChI=1S/C26H24ClFN8O2/c1-29-20-6-3-17(4-7-20)19-13-31-34(14-19)22(11-12-38-2)23-9-5-18(15-36(23)37)25-24(35-16-30-32-33-35)10-8-21(27)26(25)28/h3-10,13-16,22,29H,11-12H2,1-2H3/i1D3,2D3
• InChIKey: WZWIFBVVOYCWNC-WFGJKAKNSA-N
• XLogP: 4.29
• TPSA: 109.62 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	541.02
LogP ≤ 5	4.29
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

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 4-[1-[1-[5-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-3-(trideuteriomethoxy)propyl]pyrazol-4-yl]-N-(trideuteriomethyl)aniline?

The IUPAC name of 4-[1-[1-[5-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-3-(trideuteriomethoxy)propyl]pyrazol-4-yl]-N-(trideuteriomethyl)aniline (CID 167422632) is 4-[1-[1-[5-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-3-(trideuteriomethoxy)propyl]pyrazol-4-yl]-N-(trideuteriomethyl)aniline.

What is the SMILES notation for 4-[1-[1-[5-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-3-(trideuteriomethoxy)propyl]pyrazol-4-yl]-N-(trideuteriomethyl)aniline?

The canonical SMILES for 4-[1-[1-[5-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-3-(trideuteriomethoxy)propyl]pyrazol-4-yl]-N-(trideuteriomethyl)aniline is [2H]C([2H])([2H])Nc1ccc(-c2cnn(C(CCOC([2H])([2H])[2H])c3ccc(-c4c(-n5cnnn5)ccc(Cl)c4F)c[n+]3[O-])c2)cc1.

What is the InChIKey of 4-[1-[1-[5-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-3-(trideuteriomethoxy)propyl]pyrazol-4-yl]-N-(trideuteriomethyl)aniline?

The InChIKey is WZWIFBVVOYCWNC-WFGJKAKNSA-N. The full InChI is InChI=1S/C26H24ClFN8O2/c1-29-20-6-3-17(4-7-20)19-13-31-34(14-19)22(11-12-38-2)23-9-5-18(15-36(23)37)25-24(35-16-30-32-33-35)10-8-21(27)26(25)28/h3-10,13-16,22,29H,11-12H2,1-2H3/i1D3,2D3.

What are the key properties of 4-[1-[1-[5-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-3-(trideuteriomethoxy)propyl]pyrazol-4-yl]-N-(trideuteriomethyl)aniline?

4-[1-[1-[5-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-3-(trideuteriomethoxy)propyl]pyrazol-4-yl]-N-(trideuteriomethyl)aniline has a molecular weight of 541.02 g/mol, XLogP of 4.29, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[1-[1-[5-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-3-(trideuteriomethoxy)propyl]pyrazol-4-yl]-N-(trideuteriomethyl)aniline is sourced from PubChem (CID 167422632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).