6-[1-[2-[2-[2-[2-[(1-methylpyrazole-4-carbonyl)amino]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]pyridine-3-carboxylic acid

C21H27N7O6 — CID 146147087

About 6-[1-[2-[2-[2-[2-[(1-methylpyrazole-4-carbonyl)amino]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]pyridine-3-carboxylic acid

6-[1-[2-[2-[2-[2-[(1-methylpyrazole-4-carbonyl)amino]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]pyridine-3-carboxylic acid (PubChem CID 146147087) has the molecular formula C21H27N7O6 and a molecular weight of 473.49 g/mol. Its IUPAC name is 6-[1-[2-[2-[2-[2-[(1-methylpyrazole-4-carbonyl)amino]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]pyridine-3-carboxylic acid.

Molecular Properties

• Compound Name: 6-[1-[2-[2-[2-[2-[(1-methylpyrazole-4-carbonyl)amino]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]pyridine-3-carboxylic acid
• PubChem CID: 146147087
• Molecular Formula: C21H27N7O6
• Molecular Weight: 473.49 g/mol
• Exact Mass: 473.20
• IUPAC Name: 6-[1-[2-[2-[2-[2-[(1-methylpyrazole-4-carbonyl)amino]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]pyridine-3-carboxylic acid
• SMILES: Cn1cc(C(=O)NCCOCCOCCOCCn2cc(-c3ccc(C(=O)O)cn3)nn2)cn1
• InChI: InChI=1S/C21H27N7O6/c1-27-14-17(13-24-27)20(29)22-4-6-32-8-10-34-11-9-33-7-5-28-15-19(25-26-28)18-3-2-16(12-23-18)21(30)31/h2-3,12-15H,4-11H2,1H3,(H,22,29)(H,30,31)
• InChIKey: WYYUZJUNXRKWET-UHFFFAOYSA-N
• XLogP: 0.25
• TPSA: 155.51 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 15
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	473.49
LogP ≤ 5	0.25
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[1-[2-[2-[2-[2-[(1-methylpyrazole-4-carbonyl)amino]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]pyridine-3-carboxylic acid?

The IUPAC name of 6-[1-[2-[2-[2-[2-[(1-methylpyrazole-4-carbonyl)amino]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]pyridine-3-carboxylic acid (CID 146147087) is 6-[1-[2-[2-[2-[2-[(1-methylpyrazole-4-carbonyl)amino]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]pyridine-3-carboxylic acid.

What is the SMILES notation for 6-[1-[2-[2-[2-[2-[(1-methylpyrazole-4-carbonyl)amino]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]pyridine-3-carboxylic acid?

The canonical SMILES for 6-[1-[2-[2-[2-[2-[(1-methylpyrazole-4-carbonyl)amino]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]pyridine-3-carboxylic acid is Cn1cc(C(=O)NCCOCCOCCOCCn2cc(-c3ccc(C(=O)O)cn3)nn2)cn1.

What is the InChIKey of 6-[1-[2-[2-[2-[2-[(1-methylpyrazole-4-carbonyl)amino]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]pyridine-3-carboxylic acid?

The InChIKey is WYYUZJUNXRKWET-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N7O6/c1-27-14-17(13-24-27)20(29)22-4-6-32-8-10-34-11-9-33-7-5-28-15-19(25-26-28)18-3-2-16(12-23-18)21(30)31/h2-3,12-15H,4-11H2,1H3,(H,22,29)(H,30,31).

What are the key properties of 6-[1-[2-[2-[2-[2-[(1-methylpyrazole-4-carbonyl)amino]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]pyridine-3-carboxylic acid?

6-[1-[2-[2-[2-[2-[(1-methylpyrazole-4-carbonyl)amino]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]pyridine-3-carboxylic acid has a molecular weight of 473.49 g/mol, XLogP of 0.25, 15 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[1-[2-[2-[2-[2-[(1-methylpyrazole-4-carbonyl)amino]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]pyridine-3-carboxylic acid is sourced from PubChem (CID 146147087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).