5-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-2-[(1R)-3-methoxy-1-[4-(3-methyltriazol-4-yl)pyrazol-1-yl]propyl]-1-oxidopyridin-1-ium

C22H20ClFN10O2 — CID 167422077

About 5-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-2-[(1R)-3-methoxy-1-[4-(3-methyltriazol-4-yl)pyrazol-1-yl]propyl]-1-oxidopyridin-1-ium

5-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-2-[(1R)-3-methoxy-1-[4-(3-methyltriazol-4-yl)pyrazol-1-yl]propyl]-1-oxidopyridin-1-ium (PubChem CID 167422077) has the molecular formula C22H20ClFN10O2 and a molecular weight of 510.92 g/mol. Its IUPAC name is 5-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-2-[(1R)-3-methoxy-1-[4-(3-methyltriazol-4-yl)pyrazol-1-yl]propyl]-1-oxidopyridin-1-ium.

Molecular Properties

• Compound Name: 5-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-2-[(1R)-3-methoxy-1-[4-(3-methyltriazol-4-yl)pyrazol-1-yl]propyl]-1-oxidopyridin-1-ium
• PubChem CID: 167422077
• Molecular Formula: C22H20ClFN10O2
• Molecular Weight: 510.92 g/mol
• Exact Mass: 510.14
• IUPAC Name: 5-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-2-[(1R)-3-methoxy-1-[4-(3-methyltriazol-4-yl)pyrazol-1-yl]propyl]-1-oxidopyridin-1-ium
• SMILES: COCC[C@H](c1ccc(-c2c(-n3cnnn3)ccc(Cl)c2F)c[n+]1[O-])n1cc(-c2cnnn2C)cn1
• InChI: InChI=1S/C22H20ClFN10O2/c1-31-20(10-25-29-31)15-9-27-32(11-15)17(7-8-36-2)18-5-3-14(12-34(18)35)21-19(33-13-26-28-30-33)6-4-16(23)22(21)24/h3-6,9-13,17H,7-8H2,1-2H3/t17-/m1/s1
• InChIKey: DBSRNSKYACTYPW-QGZVFWFLSA-N
• XLogP: 2.37
• TPSA: 128.30 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	510.92
LogP ≤ 5	2.37
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

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)-3-methoxy-1-[4-(3-methyltriazol-4-yl)pyrazol-1-yl]propyl]-1-oxidopyridin-1-ium?

The IUPAC name of 5-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-2-[(1R)-3-methoxy-1-[4-(3-methyltriazol-4-yl)pyrazol-1-yl]propyl]-1-oxidopyridin-1-ium (CID 167422077) is 5-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-2-[(1R)-3-methoxy-1-[4-(3-methyltriazol-4-yl)pyrazol-1-yl]propyl]-1-oxidopyridin-1-ium.

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

The canonical SMILES for 5-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-2-[(1R)-3-methoxy-1-[4-(3-methyltriazol-4-yl)pyrazol-1-yl]propyl]-1-oxidopyridin-1-ium is COCC[C@H](c1ccc(-c2c(-n3cnnn3)ccc(Cl)c2F)c[n+]1[O-])n1cc(-c2cnnn2C)cn1.

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

The InChIKey is DBSRNSKYACTYPW-QGZVFWFLSA-N. The full InChI is InChI=1S/C22H20ClFN10O2/c1-31-20(10-25-29-31)15-9-27-32(11-15)17(7-8-36-2)18-5-3-14(12-34(18)35)21-19(33-13-26-28-30-33)6-4-16(23)22(21)24/h3-6,9-13,17H,7-8H2,1-2H3/t17-/m1/s1.

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

5-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-2-[(1R)-3-methoxy-1-[4-(3-methyltriazol-4-yl)pyrazol-1-yl]propyl]-1-oxidopyridin-1-ium has a molecular weight of 510.92 g/mol, XLogP of 2.37, 8 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-2-[(1R)-3-methoxy-1-[4-(3-methyltriazol-4-yl)pyrazol-1-yl]propyl]-1-oxidopyridin-1-ium is sourced from PubChem (CID 167422077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).