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

C25H23ClF3N9O2 — CID 167421254

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

5-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-2-[(1S)-1-[4-[2-(difluoromethyl)pyrazol-3-yl]pyrazol-1-yl]-3-methoxy-3-methylbutyl]-1-oxidopyridin-1-ium (PubChem CID 167421254) has the molecular formula C25H23ClF3N9O2 and a molecular weight of 573.97 g/mol. Its IUPAC name is 5-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-2-[(1S)-1-[4-[2-(difluoromethyl)pyrazol-3-yl]pyrazol-1-yl]-3-methoxy-3-methylbutyl]-1-oxidopyridin-1-ium.

Molecular Properties

• Compound Name: 5-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-2-[(1S)-1-[4-[2-(difluoromethyl)pyrazol-3-yl]pyrazol-1-yl]-3-methoxy-3-methylbutyl]-1-oxidopyridin-1-ium
• PubChem CID: 167421254
• Molecular Formula: C25H23ClF3N9O2
• Molecular Weight: 573.97 g/mol
• Exact Mass: 573.16
• IUPAC Name: 5-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-2-[(1S)-1-[4-[2-(difluoromethyl)pyrazol-3-yl]pyrazol-1-yl]-3-methoxy-3-methylbutyl]-1-oxidopyridin-1-ium
• SMILES: COC(C)(C)C[C@@H](c1ccc(-c2c(-n3cnnn3)ccc(Cl)c2F)c[n+]1[O-])n1cc(-c2ccnn2C(F)F)cn1
• InChI: InChI=1S/C25H23ClF3N9O2/c1-25(2,40-3)10-21(35-12-16(11-32-35)18-8-9-31-38(18)24(28)29)19-6-4-15(13-37(19)39)22-20(36-14-30-33-34-36)7-5-17(26)23(22)27/h4-9,11-14,21,24H,10H2,1-3H3/t21-/m0/s1
• InChIKey: GJTVNHFDYILQOD-NRFANRHFSA-N
• XLogP: 4.61
• TPSA: 115.41 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	573.97
LogP ≤ 5	4.61
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)-1-[4-[2-(difluoromethyl)pyrazol-3-yl]pyrazol-1-yl]-3-methoxy-3-methylbutyl]-1-oxidopyridin-1-ium?

The IUPAC name of 5-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-2-[(1S)-1-[4-[2-(difluoromethyl)pyrazol-3-yl]pyrazol-1-yl]-3-methoxy-3-methylbutyl]-1-oxidopyridin-1-ium (CID 167421254) is 5-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-2-[(1S)-1-[4-[2-(difluoromethyl)pyrazol-3-yl]pyrazol-1-yl]-3-methoxy-3-methylbutyl]-1-oxidopyridin-1-ium.

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

The canonical SMILES for 5-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-2-[(1S)-1-[4-[2-(difluoromethyl)pyrazol-3-yl]pyrazol-1-yl]-3-methoxy-3-methylbutyl]-1-oxidopyridin-1-ium is COC(C)(C)C[C@@H](c1ccc(-c2c(-n3cnnn3)ccc(Cl)c2F)c[n+]1[O-])n1cc(-c2ccnn2C(F)F)cn1.

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

The InChIKey is GJTVNHFDYILQOD-NRFANRHFSA-N. The full InChI is InChI=1S/C25H23ClF3N9O2/c1-25(2,40-3)10-21(35-12-16(11-32-35)18-8-9-31-38(18)24(28)29)19-6-4-15(13-37(19)39)22-20(36-14-30-33-34-36)7-5-17(26)23(22)27/h4-9,11-14,21,24H,10H2,1-3H3/t21-/m0/s1.

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

5-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-2-[(1S)-1-[4-[2-(difluoromethyl)pyrazol-3-yl]pyrazol-1-yl]-3-methoxy-3-methylbutyl]-1-oxidopyridin-1-ium has a molecular weight of 573.97 g/mol, XLogP of 4.61, 9 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)-1-[4-[2-(difluoromethyl)pyrazol-3-yl]pyrazol-1-yl]-3-methoxy-3-methylbutyl]-1-oxidopyridin-1-ium is sourced from PubChem (CID 167421254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).