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

C24H19ClF3N9O — CID 167421646

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

5-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-2-[(1R)-2-cyclopropyl-1-[4-[2-(difluoromethyl)pyrazol-3-yl]pyrazol-1-yl]ethyl]-1-oxidopyridin-1-ium (PubChem CID 167421646) has the molecular formula C24H19ClF3N9O and a molecular weight of 541.93 g/mol. Its IUPAC name is 5-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-2-[(1R)-2-cyclopropyl-1-[4-[2-(difluoromethyl)pyrazol-3-yl]pyrazol-1-yl]ethyl]-1-oxidopyridin-1-ium.

Molecular Properties

• Compound Name: 5-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-2-[(1R)-2-cyclopropyl-1-[4-[2-(difluoromethyl)pyrazol-3-yl]pyrazol-1-yl]ethyl]-1-oxidopyridin-1-ium
• PubChem CID: 167421646
• Molecular Formula: C24H19ClF3N9O
• Molecular Weight: 541.93 g/mol
• Exact Mass: 541.14
• IUPAC Name: 5-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-2-[(1R)-2-cyclopropyl-1-[4-[2-(difluoromethyl)pyrazol-3-yl]pyrazol-1-yl]ethyl]-1-oxidopyridin-1-ium
• SMILES: [O-][n+]1cc(-c2c(-n3cnnn3)ccc(Cl)c2F)ccc1[C@@H](CC1CC1)n1cc(-c2ccnn2C(F)F)cn1
• InChI: InChI=1S/C24H19ClF3N9O/c25-17-4-6-20(35-13-29-32-33-35)22(23(17)26)15-3-5-19(36(38)12-15)21(9-14-1-2-14)34-11-16(10-31-34)18-7-8-30-37(18)24(27)28/h3-8,10-14,21,24H,1-2,9H2/t21-/m1/s1
• InChIKey: MBDYYGKYVDVOIS-OAQYLSRUSA-N
• XLogP: 4.60
• TPSA: 106.18 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	541.93
LogP ≤ 5	4.60
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 5-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-2-[(1R)-2-cyclopropyl-1-[4-[2-(difluoromethyl)pyrazol-3-yl]pyrazol-1-yl]ethyl]-1-oxidopyridin-1-ium?

The IUPAC name of 5-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-2-[(1R)-2-cyclopropyl-1-[4-[2-(difluoromethyl)pyrazol-3-yl]pyrazol-1-yl]ethyl]-1-oxidopyridin-1-ium (CID 167421646) is 5-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-2-[(1R)-2-cyclopropyl-1-[4-[2-(difluoromethyl)pyrazol-3-yl]pyrazol-1-yl]ethyl]-1-oxidopyridin-1-ium.

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

The canonical SMILES for 5-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-2-[(1R)-2-cyclopropyl-1-[4-[2-(difluoromethyl)pyrazol-3-yl]pyrazol-1-yl]ethyl]-1-oxidopyridin-1-ium is [O-][n+]1cc(-c2c(-n3cnnn3)ccc(Cl)c2F)ccc1[C@@H](CC1CC1)n1cc(-c2ccnn2C(F)F)cn1.

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

The InChIKey is MBDYYGKYVDVOIS-OAQYLSRUSA-N. The full InChI is InChI=1S/C24H19ClF3N9O/c25-17-4-6-20(35-13-29-32-33-35)22(23(17)26)15-3-5-19(36(38)12-15)21(9-14-1-2-14)34-11-16(10-31-34)18-7-8-30-37(18)24(27)28/h3-8,10-14,21,24H,1-2,9H2/t21-/m1/s1.

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

5-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-2-[(1R)-2-cyclopropyl-1-[4-[2-(difluoromethyl)pyrazol-3-yl]pyrazol-1-yl]ethyl]-1-oxidopyridin-1-ium has a molecular weight of 541.93 g/mol, XLogP of 4.60, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-2-[(1R)-2-cyclopropyl-1-[4-[2-(difluoromethyl)pyrazol-3-yl]pyrazol-1-yl]ethyl]-1-oxidopyridin-1-ium is sourced from PubChem (CID 167421646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).