Ethyl 4-[3-[(E)-2-(1-methylpyrazol-4-yl)ethenyl]-1-(2-trimethylsilylethoxymethyl)indazol-5-yl]benzoate

C₂₈H₃₄N₄O₃Si — CID 156792710

About Ethyl 4-[3-[(E)-2-(1-methylpyrazol-4-yl)ethenyl]-1-(2-trimethylsilylethoxymethyl)indazol-5-yl]benzoate

Ethyl 4-[3-[(E)-2-(1-methylpyrazol-4-yl)ethenyl]-1-(2-trimethylsilylethoxymethyl)indazol-5-yl]benzoate (PubChem CID 156792710) has the molecular formula C₂₈H₃₄N₄O₃Si and a molecular weight of 502.69 g/mol. Its IUPAC name is ethyl 4-[3-[(E)-2-(1-methylpyrazol-4-yl)ethenyl]-1-(2-trimethylsilylethoxymethyl)indazol-5-yl]benzoate.

Molecular Properties

• Compound Name: Ethyl 4-[3-[(E)-2-(1-methylpyrazol-4-yl)ethenyl]-1-(2-trimethylsilylethoxymethyl)indazol-5-yl]benzoate
• PubChem CID: 156792710
• Molecular Formula: C₂₈H₃₄N₄O₃Si
• Molecular Weight: 502.69 g/mol
• Exact Mass: 502.24
• IUPAC Name: ethyl 4-[3-[(E)-2-(1-methylpyrazol-4-yl)ethenyl]-1-(2-trimethylsilylethoxymethyl)indazol-5-yl]benzoate
• SMILES: CCOC(=O)c1ccc(-c2ccc3c(c2)c(/C=C/c2cnn(C)c2)nn3COCC[Si](C)(C)C)cc1
• InChI: InChI=1S/C28H34N4O3Si/c1-6-35-28(33)23-10-8-22(9-11-23)24-12-14-27-25(17-24)26(13-7-21-18-29-31(2)19-21)30-32(27)20-34-15-16-36(3,4)5/h7-14,17-19H,6,15-16,20H2,1-5H3/b13-7+
• InChIKey: FIBKHXQNWGIHCA-NTUHNPAUSA-N
• XLogP: 6.10
• TPSA: 71.17 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	502.69
LogP ≤ 5	6.10
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of Ethyl 4-[3-[(E)-2-(1-methylpyrazol-4-yl)ethenyl]-1-(2-trimethylsilylethoxymethyl)indazol-5-yl]benzoate?

The IUPAC name of Ethyl 4-[3-[(E)-2-(1-methylpyrazol-4-yl)ethenyl]-1-(2-trimethylsilylethoxymethyl)indazol-5-yl]benzoate (CID 156792710) is ethyl 4-[3-[(E)-2-(1-methylpyrazol-4-yl)ethenyl]-1-(2-trimethylsilylethoxymethyl)indazol-5-yl]benzoate.

What is the SMILES notation for Ethyl 4-[3-[(E)-2-(1-methylpyrazol-4-yl)ethenyl]-1-(2-trimethylsilylethoxymethyl)indazol-5-yl]benzoate?

The canonical SMILES for Ethyl 4-[3-[(E)-2-(1-methylpyrazol-4-yl)ethenyl]-1-(2-trimethylsilylethoxymethyl)indazol-5-yl]benzoate is CCOC(=O)c1ccc(-c2ccc3c(c2)c(/C=C/c2cnn(C)c2)nn3COCC[Si](C)(C)C)cc1.

What is the InChIKey of Ethyl 4-[3-[(E)-2-(1-methylpyrazol-4-yl)ethenyl]-1-(2-trimethylsilylethoxymethyl)indazol-5-yl]benzoate?

The InChIKey is FIBKHXQNWGIHCA-NTUHNPAUSA-N. The full InChI is InChI=1S/C28H34N4O3Si/c1-6-35-28(33)23-10-8-22(9-11-23)24-12-14-27-25(17-24)26(13-7-21-18-29-31(2)19-21)30-32(27)20-34-15-16-36(3,4)5/h7-14,17-19H,6,15-16,20H2,1-5H3/b13-7+.

What are the key properties of Ethyl 4-[3-[(E)-2-(1-methylpyrazol-4-yl)ethenyl]-1-(2-trimethylsilylethoxymethyl)indazol-5-yl]benzoate?

Ethyl 4-[3-[(E)-2-(1-methylpyrazol-4-yl)ethenyl]-1-(2-trimethylsilylethoxymethyl)indazol-5-yl]benzoate has a molecular weight of 502.69 g/mol, XLogP of 6.10, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for Ethyl 4-[3-[(E)-2-(1-methylpyrazol-4-yl)ethenyl]-1-(2-trimethylsilylethoxymethyl)indazol-5-yl]benzoate is sourced from PubChem (CID 156792710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 156792710 — identifiers, structure, computed properties (public domain)

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