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

C25H18ClF4N9O — CID 167422162

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

4-[1-[1-[5-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-cyclopropylethyl]pyrazol-4-yl]-2-(trifluoromethyl)pyrimidine (PubChem CID 167422162) has the molecular formula C25H18ClF4N9O and a molecular weight of 571.93 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]-2-cyclopropylethyl]pyrazol-4-yl]-2-(trifluoromethyl)pyrimidine.

Molecular Properties

• Compound Name: 4-[1-[1-[5-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-cyclopropylethyl]pyrazol-4-yl]-2-(trifluoromethyl)pyrimidine
• PubChem CID: 167422162
• Molecular Formula: C25H18ClF4N9O
• Molecular Weight: 571.93 g/mol
• Exact Mass: 571.13
• IUPAC Name: 4-[1-[1-[5-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-cyclopropylethyl]pyrazol-4-yl]-2-(trifluoromethyl)pyrimidine
• SMILES: [O-][n+]1cc(-c2c(-n3cnnn3)ccc(Cl)c2F)ccc1C(CC1CC1)n1cc(-c2ccnc(C(F)(F)F)n2)cn1
• InChI: InChI=1S/C25H18ClF4N9O/c26-17-4-6-20(38-13-32-35-36-38)22(23(17)27)15-3-5-19(39(40)12-15)21(9-14-1-2-14)37-11-16(10-33-37)18-7-8-31-24(34-18)25(28,29)30/h3-8,10-14,21H,1-2,9H2
• InChIKey: PJRZQBORUVDZKL-UHFFFAOYSA-N
• XLogP: 4.82
• TPSA: 114.14 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	571.93
LogP ≤ 5	4.82
H-Bond Donors ≤ 5	0
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]-2-cyclopropylethyl]pyrazol-4-yl]-2-(trifluoromethyl)pyrimidine?

The IUPAC name of 4-[1-[1-[5-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-cyclopropylethyl]pyrazol-4-yl]-2-(trifluoromethyl)pyrimidine (CID 167422162) is 4-[1-[1-[5-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-cyclopropylethyl]pyrazol-4-yl]-2-(trifluoromethyl)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]-2-cyclopropylethyl]pyrazol-4-yl]-2-(trifluoromethyl)pyrimidine?

The canonical SMILES for 4-[1-[1-[5-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-cyclopropylethyl]pyrazol-4-yl]-2-(trifluoromethyl)pyrimidine is [O-][n+]1cc(-c2c(-n3cnnn3)ccc(Cl)c2F)ccc1C(CC1CC1)n1cc(-c2ccnc(C(F)(F)F)n2)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]-2-cyclopropylethyl]pyrazol-4-yl]-2-(trifluoromethyl)pyrimidine?

The InChIKey is PJRZQBORUVDZKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18ClF4N9O/c26-17-4-6-20(38-13-32-35-36-38)22(23(17)27)15-3-5-19(39(40)12-15)21(9-14-1-2-14)37-11-16(10-33-37)18-7-8-31-24(34-18)25(28,29)30/h3-8,10-14,21H,1-2,9H2.

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]-2-cyclopropylethyl]pyrazol-4-yl]-2-(trifluoromethyl)pyrimidine?

4-[1-[1-[5-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-cyclopropylethyl]pyrazol-4-yl]-2-(trifluoromethyl)pyrimidine has a molecular weight of 571.93 g/mol, XLogP of 4.82, 7 rotatable bonds, 0 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]-2-cyclopropylethyl]pyrazol-4-yl]-2-(trifluoromethyl)pyrimidine is sourced from PubChem (CID 167422162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).