4-[1-[1-[5-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-3-[(2-methylpropan-2-yl)oxy]propyl]pyrazol-4-yl]pyrimidine

C26H25ClFN9O2 — CID 167421579

About 4-[1-[1-[5-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-3-[(2-methylpropan-2-yl)oxy]propyl]pyrazol-4-yl]pyrimidine

4-[1-[1-[5-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-3-[(2-methylpropan-2-yl)oxy]propyl]pyrazol-4-yl]pyrimidine (PubChem CID 167421579) has the molecular formula C26H25ClFN9O2 and a molecular weight of 550.00 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-[(2-methylpropan-2-yl)oxy]propyl]pyrazol-4-yl]pyrimidine.

Molecular Properties

• Compound Name: 4-[1-[1-[5-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-3-[(2-methylpropan-2-yl)oxy]propyl]pyrazol-4-yl]pyrimidine
• PubChem CID: 167421579
• Molecular Formula: C26H25ClFN9O2
• Molecular Weight: 550.00 g/mol
• Exact Mass: 549.18
• IUPAC Name: 4-[1-[1-[5-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-3-[(2-methylpropan-2-yl)oxy]propyl]pyrazol-4-yl]pyrimidine
• SMILES: CC(C)(C)OCCC(c1ccc(-c2c(-n3cnnn3)ccc(Cl)c2F)c[n+]1[O-])n1cc(-c2ccncn2)cn1
• InChI: InChI=1S/C26H25ClFN9O2/c1-26(2,3)39-11-9-21(35-13-18(12-32-35)20-8-10-29-15-30-20)22-6-4-17(14-37(22)38)24-23(36-16-31-33-34-36)7-5-19(27)25(24)28/h4-8,10,12-16,21H,9,11H2,1-3H3
• InChIKey: ZWOMGGDGKSEPCE-UHFFFAOYSA-N
• XLogP: 4.20
• TPSA: 123.37 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	550.00
LogP ≤ 5	4.20
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 4-[1-[1-[5-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-3-[(2-methylpropan-2-yl)oxy]propyl]pyrazol-4-yl]pyrimidine?

The IUPAC name of 4-[1-[1-[5-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-3-[(2-methylpropan-2-yl)oxy]propyl]pyrazol-4-yl]pyrimidine (CID 167421579) is 4-[1-[1-[5-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-3-[(2-methylpropan-2-yl)oxy]propyl]pyrazol-4-yl]pyrimidine.

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-[(2-methylpropan-2-yl)oxy]propyl]pyrazol-4-yl]pyrimidine?

The canonical SMILES for 4-[1-[1-[5-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-3-[(2-methylpropan-2-yl)oxy]propyl]pyrazol-4-yl]pyrimidine is CC(C)(C)OCCC(c1ccc(-c2c(-n3cnnn3)ccc(Cl)c2F)c[n+]1[O-])n1cc(-c2ccncn2)cn1.

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-[(2-methylpropan-2-yl)oxy]propyl]pyrazol-4-yl]pyrimidine?

The InChIKey is ZWOMGGDGKSEPCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25ClFN9O2/c1-26(2,3)39-11-9-21(35-13-18(12-32-35)20-8-10-29-15-30-20)22-6-4-17(14-37(22)38)24-23(36-16-31-33-34-36)7-5-19(27)25(24)28/h4-8,10,12-16,21H,9,11H2,1-3H3.

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-[(2-methylpropan-2-yl)oxy]propyl]pyrazol-4-yl]pyrimidine?

4-[1-[1-[5-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-3-[(2-methylpropan-2-yl)oxy]propyl]pyrazol-4-yl]pyrimidine has a molecular weight of 550.00 g/mol, XLogP of 4.20, 8 rotatable bonds, 0 hydrogen bond donors, and 10 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-[(2-methylpropan-2-yl)oxy]propyl]pyrazol-4-yl]pyrimidine is sourced from PubChem (CID 167421579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).