5-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-2-[(1S)-2-cyclopropyl-1-[4-(2-methylpyrazol-3-yl)pyrazol-1-yl]ethyl]-4-methoxy-1-oxidopyridin-1-ium

C25H23ClFN9O2 — CID 167422421

About 5-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-2-[(1S)-2-cyclopropyl-1-[4-(2-methylpyrazol-3-yl)pyrazol-1-yl]ethyl]-4-methoxy-1-oxidopyridin-1-ium

5-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-2-[(1S)-2-cyclopropyl-1-[4-(2-methylpyrazol-3-yl)pyrazol-1-yl]ethyl]-4-methoxy-1-oxidopyridin-1-ium (PubChem CID 167422421) has the molecular formula C25H23ClFN9O2 and a molecular weight of 535.97 g/mol. Its IUPAC name is 5-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-2-[(1S)-2-cyclopropyl-1-[4-(2-methylpyrazol-3-yl)pyrazol-1-yl]ethyl]-4-methoxy-1-oxidopyridin-1-ium.

Molecular Properties

• Compound Name: 5-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-2-[(1S)-2-cyclopropyl-1-[4-(2-methylpyrazol-3-yl)pyrazol-1-yl]ethyl]-4-methoxy-1-oxidopyridin-1-ium
• PubChem CID: 167422421
• Molecular Formula: C25H23ClFN9O2
• Molecular Weight: 535.97 g/mol
• Exact Mass: 535.16
• IUPAC Name: 5-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-2-[(1S)-2-cyclopropyl-1-[4-(2-methylpyrazol-3-yl)pyrazol-1-yl]ethyl]-4-methoxy-1-oxidopyridin-1-ium
• SMILES: COc1cc([C@H](CC2CC2)n2cc(-c3ccnn3C)cn2)[n+]([O-])cc1-c1c(-n2cnnn2)ccc(Cl)c1F
• InChI: InChI=1S/C25H23ClFN9O2/c1-33-19(7-8-29-33)16-11-30-34(12-16)21(9-15-3-4-15)22-10-23(38-2)17(13-36(22)37)24-20(35-14-28-31-32-35)6-5-18(26)25(24)27/h5-8,10-15,21H,3-4,9H2,1-2H3/t21-/m0/s1
• InChIKey: VYARZLOEPJZGMZ-NRFANRHFSA-N
• XLogP: 3.75
• TPSA: 115.41 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	535.97
LogP ≤ 5	3.75
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]-2-[(1S)-2-cyclopropyl-1-[4-(2-methylpyrazol-3-yl)pyrazol-1-yl]ethyl]-4-methoxy-1-oxidopyridin-1-ium?

The IUPAC name of 5-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-2-[(1S)-2-cyclopropyl-1-[4-(2-methylpyrazol-3-yl)pyrazol-1-yl]ethyl]-4-methoxy-1-oxidopyridin-1-ium (CID 167422421) is 5-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-2-[(1S)-2-cyclopropyl-1-[4-(2-methylpyrazol-3-yl)pyrazol-1-yl]ethyl]-4-methoxy-1-oxidopyridin-1-ium.

What is the SMILES notation for 5-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-2-[(1S)-2-cyclopropyl-1-[4-(2-methylpyrazol-3-yl)pyrazol-1-yl]ethyl]-4-methoxy-1-oxidopyridin-1-ium?

The canonical SMILES for 5-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-2-[(1S)-2-cyclopropyl-1-[4-(2-methylpyrazol-3-yl)pyrazol-1-yl]ethyl]-4-methoxy-1-oxidopyridin-1-ium is COc1cc([C@H](CC2CC2)n2cc(-c3ccnn3C)cn2)[n+]([O-])cc1-c1c(-n2cnnn2)ccc(Cl)c1F.

What is the InChIKey of 5-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-2-[(1S)-2-cyclopropyl-1-[4-(2-methylpyrazol-3-yl)pyrazol-1-yl]ethyl]-4-methoxy-1-oxidopyridin-1-ium?

The InChIKey is VYARZLOEPJZGMZ-NRFANRHFSA-N. The full InChI is InChI=1S/C25H23ClFN9O2/c1-33-19(7-8-29-33)16-11-30-34(12-16)21(9-15-3-4-15)22-10-23(38-2)17(13-36(22)37)24-20(35-14-28-31-32-35)6-5-18(26)25(24)27/h5-8,10-15,21H,3-4,9H2,1-2H3/t21-/m0/s1.

What are the key properties of 5-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-2-[(1S)-2-cyclopropyl-1-[4-(2-methylpyrazol-3-yl)pyrazol-1-yl]ethyl]-4-methoxy-1-oxidopyridin-1-ium?

5-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-2-[(1S)-2-cyclopropyl-1-[4-(2-methylpyrazol-3-yl)pyrazol-1-yl]ethyl]-4-methoxy-1-oxidopyridin-1-ium has a molecular weight of 535.97 g/mol, XLogP of 3.75, 8 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]-2-[(1S)-2-cyclopropyl-1-[4-(2-methylpyrazol-3-yl)pyrazol-1-yl]ethyl]-4-methoxy-1-oxidopyridin-1-ium is sourced from PubChem (CID 167422421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).