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

C23H20ClFN10O — CID 167421334

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

5-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-2-[2-cyclopropyl-1-[4-(3-methyltriazol-4-yl)pyrazol-1-yl]ethyl]-1-oxidopyridin-1-ium (PubChem CID 167421334) has the molecular formula C23H20ClFN10O and a molecular weight of 506.93 g/mol. Its IUPAC name is 5-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-2-[2-cyclopropyl-1-[4-(3-methyltriazol-4-yl)pyrazol-1-yl]ethyl]-1-oxidopyridin-1-ium.

Molecular Properties

• Compound Name: 5-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-2-[2-cyclopropyl-1-[4-(3-methyltriazol-4-yl)pyrazol-1-yl]ethyl]-1-oxidopyridin-1-ium
• PubChem CID: 167421334
• Molecular Formula: C23H20ClFN10O
• Molecular Weight: 506.93 g/mol
• Exact Mass: 506.15
• IUPAC Name: 5-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-2-[2-cyclopropyl-1-[4-(3-methyltriazol-4-yl)pyrazol-1-yl]ethyl]-1-oxidopyridin-1-ium
• SMILES: Cn1nncc1-c1cnn(C(CC2CC2)c2ccc(-c3c(-n4cnnn4)ccc(Cl)c3F)c[n+]2[O-])c1
• InChI: InChI=1S/C23H20ClFN10O/c1-32-21(10-26-30-32)16-9-28-33(11-16)20(8-14-2-3-14)18-6-4-15(12-35(18)36)22-19(34-13-27-29-31-34)7-5-17(24)23(22)25/h4-7,9-14,20H,2-3,8H2,1H3
• InChIKey: UEPSOPOFJCIMBO-UHFFFAOYSA-N
• XLogP: 3.14
• TPSA: 119.07 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.93
LogP ≤ 5	3.14
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-[2-cyclopropyl-1-[4-(3-methyltriazol-4-yl)pyrazol-1-yl]ethyl]-1-oxidopyridin-1-ium?

The IUPAC name of 5-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-2-[2-cyclopropyl-1-[4-(3-methyltriazol-4-yl)pyrazol-1-yl]ethyl]-1-oxidopyridin-1-ium (CID 167421334) is 5-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-2-[2-cyclopropyl-1-[4-(3-methyltriazol-4-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-[2-cyclopropyl-1-[4-(3-methyltriazol-4-yl)pyrazol-1-yl]ethyl]-1-oxidopyridin-1-ium?

The canonical SMILES for 5-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-2-[2-cyclopropyl-1-[4-(3-methyltriazol-4-yl)pyrazol-1-yl]ethyl]-1-oxidopyridin-1-ium is Cn1nncc1-c1cnn(C(CC2CC2)c2ccc(-c3c(-n4cnnn4)ccc(Cl)c3F)c[n+]2[O-])c1.

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

The InChIKey is UEPSOPOFJCIMBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20ClFN10O/c1-32-21(10-26-30-32)16-9-28-33(11-16)20(8-14-2-3-14)18-6-4-15(12-35(18)36)22-19(34-13-27-29-31-34)7-5-17(24)23(22)25/h4-7,9-14,20H,2-3,8H2,1H3.

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

5-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-2-[2-cyclopropyl-1-[4-(3-methyltriazol-4-yl)pyrazol-1-yl]ethyl]-1-oxidopyridin-1-ium has a molecular weight of 506.93 g/mol, XLogP of 3.14, 7 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-[2-cyclopropyl-1-[4-(3-methyltriazol-4-yl)pyrazol-1-yl]ethyl]-1-oxidopyridin-1-ium is sourced from PubChem (CID 167421334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).