ethyl 2-methyl-2-[7-[[6-[2-(oxan-2-yl)pyrazol-3-yl]-3-pyridinyl]oxy]heptoxy]propanoate

C26H39N3O5 — CID 142527020

About ethyl 2-methyl-2-[7-[[6-[2-(oxan-2-yl)pyrazol-3-yl]-3-pyridinyl]oxy]heptoxy]propanoate

ethyl 2-methyl-2-[7-[[6-[2-(oxan-2-yl)pyrazol-3-yl]-3-pyridinyl]oxy]heptoxy]propanoate (PubChem CID 142527020) has the molecular formula C26H39N3O5 and a molecular weight of 473.61 g/mol. Its IUPAC name is ethyl 2-methyl-2-[7-[[6-[2-(oxan-2-yl)pyrazol-3-yl]-3-pyridinyl]oxy]heptoxy]propanoate.

Molecular Properties

• Compound Name: ethyl 2-methyl-2-[7-[[6-[2-(oxan-2-yl)pyrazol-3-yl]-3-pyridinyl]oxy]heptoxy]propanoate
• PubChem CID: 142527020
• Molecular Formula: C26H39N3O5
• Molecular Weight: 473.61 g/mol
• Exact Mass: 473.29
• IUPAC Name: ethyl 2-methyl-2-[7-[[6-[2-(oxan-2-yl)pyrazol-3-yl]-3-pyridinyl]oxy]heptoxy]propanoate
• SMILES: CCOC(=O)C(C)(C)OCCCCCCCOc1ccc(-c2ccnn2C2CCCCO2)nc1
• InChI: InChI=1S/C26H39N3O5/c1-4-31-25(30)26(2,3)34-19-10-7-5-6-9-17-32-21-13-14-22(27-20-21)23-15-16-28-29(23)24-12-8-11-18-33-24/h13-16,20,24H,4-12,17-19H2,1-3H3
• InChIKey: NPFLXJDSGMPEGY-UHFFFAOYSA-N
• XLogP: 5.33
• TPSA: 84.70 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	473.61
LogP ≤ 5	5.33
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl 2-methyl-2-[7-[[6-[2-(oxan-2-yl)pyrazol-3-yl]-3-pyridinyl]oxy]heptoxy]propanoate?

The IUPAC name of ethyl 2-methyl-2-[7-[[6-[2-(oxan-2-yl)pyrazol-3-yl]-3-pyridinyl]oxy]heptoxy]propanoate (CID 142527020) is ethyl 2-methyl-2-[7-[[6-[2-(oxan-2-yl)pyrazol-3-yl]-3-pyridinyl]oxy]heptoxy]propanoate.

What is the SMILES notation for ethyl 2-methyl-2-[7-[[6-[2-(oxan-2-yl)pyrazol-3-yl]-3-pyridinyl]oxy]heptoxy]propanoate?

The canonical SMILES for ethyl 2-methyl-2-[7-[[6-[2-(oxan-2-yl)pyrazol-3-yl]-3-pyridinyl]oxy]heptoxy]propanoate is CCOC(=O)C(C)(C)OCCCCCCCOc1ccc(-c2ccnn2C2CCCCO2)nc1.

What is the InChIKey of ethyl 2-methyl-2-[7-[[6-[2-(oxan-2-yl)pyrazol-3-yl]-3-pyridinyl]oxy]heptoxy]propanoate?

The InChIKey is NPFLXJDSGMPEGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H39N3O5/c1-4-31-25(30)26(2,3)34-19-10-7-5-6-9-17-32-21-13-14-22(27-20-21)23-15-16-28-29(23)24-12-8-11-18-33-24/h13-16,20,24H,4-12,17-19H2,1-3H3.

What are the key properties of ethyl 2-methyl-2-[7-[[6-[2-(oxan-2-yl)pyrazol-3-yl]-3-pyridinyl]oxy]heptoxy]propanoate?

ethyl 2-methyl-2-[7-[[6-[2-(oxan-2-yl)pyrazol-3-yl]-3-pyridinyl]oxy]heptoxy]propanoate has a molecular weight of 473.61 g/mol, XLogP of 5.33, 14 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-methyl-2-[7-[[6-[2-(oxan-2-yl)pyrazol-3-yl]-3-pyridinyl]oxy]heptoxy]propanoate is sourced from PubChem (CID 142527020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).