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

C25H20ClFN8O — CID 167422080

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

5-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-2-[(1R)-2-cyclopropyl-1-(4-pyridin-4-ylpyrazol-1-yl)ethyl]-1-oxidopyridin-1-ium (PubChem CID 167422080) has the molecular formula C25H20ClFN8O and a molecular weight of 502.94 g/mol. Its IUPAC name is 5-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-2-[(1R)-2-cyclopropyl-1-(4-pyridin-4-ylpyrazol-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-pyridin-4-ylpyrazol-1-yl)ethyl]-1-oxidopyridin-1-ium
• PubChem CID: 167422080
• Molecular Formula: C25H20ClFN8O
• Molecular Weight: 502.94 g/mol
• Exact Mass: 502.14
• IUPAC Name: 5-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-2-[(1R)-2-cyclopropyl-1-(4-pyridin-4-ylpyrazol-1-yl)ethyl]-1-oxidopyridin-1-ium
• SMILES: [O-][n+]1cc(-c2c(-n3cnnn3)ccc(Cl)c2F)ccc1[C@@H](CC1CC1)n1cc(-c2ccncc2)cn1
• InChI: InChI=1S/C25H20ClFN8O/c26-20-4-6-22(34-15-29-31-32-34)24(25(20)27)18-3-5-21(35(36)14-18)23(11-16-1-2-16)33-13-19(12-30-33)17-7-9-28-10-8-17/h3-10,12-16,23H,1-2,11H2/t23-/m1/s1
• InChIKey: GVBCBJMAFCGCRI-HSZRJFAPSA-N
• XLogP: 4.40
• TPSA: 101.25 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.94
LogP ≤ 5	4.40
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

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-pyridin-4-ylpyrazol-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-pyridin-4-ylpyrazol-1-yl)ethyl]-1-oxidopyridin-1-ium (CID 167422080) is 5-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-2-[(1R)-2-cyclopropyl-1-(4-pyridin-4-ylpyrazol-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-pyridin-4-ylpyrazol-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-pyridin-4-ylpyrazol-1-yl)ethyl]-1-oxidopyridin-1-ium is [O-][n+]1cc(-c2c(-n3cnnn3)ccc(Cl)c2F)ccc1[C@@H](CC1CC1)n1cc(-c2ccncc2)cn1.

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

The InChIKey is GVBCBJMAFCGCRI-HSZRJFAPSA-N. The full InChI is InChI=1S/C25H20ClFN8O/c26-20-4-6-22(34-15-29-31-32-34)24(25(20)27)18-3-5-21(35(36)14-18)23(11-16-1-2-16)33-13-19(12-30-33)17-7-9-28-10-8-17/h3-10,12-16,23H,1-2,11H2/t23-/m1/s1.

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

5-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-2-[(1R)-2-cyclopropyl-1-(4-pyridin-4-ylpyrazol-1-yl)ethyl]-1-oxidopyridin-1-ium has a molecular weight of 502.94 g/mol, XLogP of 4.40, 7 rotatable bonds, 0 hydrogen bond donors, and 8 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-pyridin-4-ylpyrazol-1-yl)ethyl]-1-oxidopyridin-1-ium is sourced from PubChem (CID 167422080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).