3-[1-[[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-(1-methyltriazol-4-yl)methyl]pyrazol-4-yl]benzoic acid

C26H19ClN10O3 — CID 167422800

About 3-[1-[[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-(1-methyltriazol-4-yl)methyl]pyrazol-4-yl]benzoic acid

3-[1-[[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-(1-methyltriazol-4-yl)methyl]pyrazol-4-yl]benzoic acid (PubChem CID 167422800) has the molecular formula C26H19ClN10O3 and a molecular weight of 554.96 g/mol. Its IUPAC name is 3-[1-[[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-(1-methyltriazol-4-yl)methyl]pyrazol-4-yl]benzoic acid.

Molecular Properties

• Compound Name: 3-[1-[[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-(1-methyltriazol-4-yl)methyl]pyrazol-4-yl]benzoic acid
• PubChem CID: 167422800
• Molecular Formula: C26H19ClN10O3
• Molecular Weight: 554.96 g/mol
• Exact Mass: 554.13
• IUPAC Name: 3-[1-[[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-(1-methyltriazol-4-yl)methyl]pyrazol-4-yl]benzoic acid
• SMILES: Cn1cc(C(c2ccc(-c3cc(Cl)ccc3-n3cnnn3)c[n+]2[O-])n2cc(-c3cccc(C(=O)O)c3)cn2)nn1
• InChI: InChI=1S/C26H19ClN10O3/c1-34-14-22(30-32-34)25(35-12-19(11-29-35)16-3-2-4-17(9-16)26(38)39)24-7-5-18(13-37(24)40)21-10-20(27)6-8-23(21)36-15-28-31-33-36/h2-15,25H,1H3,(H,38,39)
• InChIKey: JQLHFKIYEMBWSH-UHFFFAOYSA-N
• XLogP: 2.94
• TPSA: 156.37 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	554.96
LogP ≤ 5	2.94
H-Bond Donors ≤ 5	1
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 3-[1-[[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-(1-methyltriazol-4-yl)methyl]pyrazol-4-yl]benzoic acid?

The IUPAC name of 3-[1-[[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-(1-methyltriazol-4-yl)methyl]pyrazol-4-yl]benzoic acid (CID 167422800) is 3-[1-[[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-(1-methyltriazol-4-yl)methyl]pyrazol-4-yl]benzoic acid.

What is the SMILES notation for 3-[1-[[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-(1-methyltriazol-4-yl)methyl]pyrazol-4-yl]benzoic acid?

The canonical SMILES for 3-[1-[[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-(1-methyltriazol-4-yl)methyl]pyrazol-4-yl]benzoic acid is Cn1cc(C(c2ccc(-c3cc(Cl)ccc3-n3cnnn3)c[n+]2[O-])n2cc(-c3cccc(C(=O)O)c3)cn2)nn1.

What is the InChIKey of 3-[1-[[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-(1-methyltriazol-4-yl)methyl]pyrazol-4-yl]benzoic acid?

The InChIKey is JQLHFKIYEMBWSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19ClN10O3/c1-34-14-22(30-32-34)25(35-12-19(11-29-35)16-3-2-4-17(9-16)26(38)39)24-7-5-18(13-37(24)40)21-10-20(27)6-8-23(21)36-15-28-31-33-36/h2-15,25H,1H3,(H,38,39).

What are the key properties of 3-[1-[[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-(1-methyltriazol-4-yl)methyl]pyrazol-4-yl]benzoic acid?

3-[1-[[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-(1-methyltriazol-4-yl)methyl]pyrazol-4-yl]benzoic acid has a molecular weight of 554.96 g/mol, XLogP of 2.94, 7 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[1-[[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-(1-methyltriazol-4-yl)methyl]pyrazol-4-yl]benzoic acid is sourced from PubChem (CID 167422800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).