About 4-methyl-3-[4-[1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]pyrazol-1-yl]benzonitrile
4-methyl-3-[4-[1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]pyrazol-1-yl]benzonitrile (PubChem CID 57477685) has the molecular formula C24H27N5OSi
and a molecular weight of 429.60 g/mol. Its IUPAC name is 4-methyl-3-[4-[1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]pyrazol-1-yl]benzonitrile.
Molecular Properties
| Compound Name | 4-methyl-3-[4-[1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]pyrazol-1-yl]benzonitrile |
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| PubChem CID | 57477685 |
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| Molecular Formula | C24H27N5OSi |
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| Molecular Weight | 429.60 g/mol |
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| Exact Mass | 429.20 |
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| IUPAC Name | 4-methyl-3-[4-[1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]pyrazol-1-yl]benzonitrile |
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| SMILES | Cc1ccc(C#N)cc1-n1cc(-c2ccnc3c2ccn3COCC[Si](C)(C)C)cn1 |
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| InChI | InChI=1S/C24H27N5OSi/c1-18-5-6-19(14-25)13-23(18)29-16-20(15-27-29)21-7-9-26-24-22(21)8-10-28(24)17-30-11-12-31(2,3)4/h5-10,13,15-16H,11-12,17H2,1-4H3 |
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| InChIKey | RKEAIWIRLKTAAP-UHFFFAOYSA-N |
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| XLogP | 5.38 |
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| TPSA | 68.66 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 31 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 429.60 |
| LogP ≤ 5 | 5.38 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 4-methyl-3-[4-[1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]pyrazol-1-yl]benzonitrile?
The IUPAC name of 4-methyl-3-[4-[1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]pyrazol-1-yl]benzonitrile (CID 57477685) is 4-methyl-3-[4-[1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]pyrazol-1-yl]benzonitrile.
What is the SMILES notation for 4-methyl-3-[4-[1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]pyrazol-1-yl]benzonitrile?
The canonical SMILES for 4-methyl-3-[4-[1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]pyrazol-1-yl]benzonitrile is Cc1ccc(C#N)cc1-n1cc(-c2ccnc3c2ccn3COCC[Si](C)(C)C)cn1.
What is the InChIKey of 4-methyl-3-[4-[1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]pyrazol-1-yl]benzonitrile?
The InChIKey is RKEAIWIRLKTAAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N5OSi/c1-18-5-6-19(14-25)13-23(18)29-16-20(15-27-29)21-7-9-26-24-22(21)8-10-28(24)17-30-11-12-31(2,3)4/h5-10,13,15-16H,11-12,17H2,1-4H3.
What are the key properties of 4-methyl-3-[4-[1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]pyrazol-1-yl]benzonitrile?
4-methyl-3-[4-[1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]pyrazol-1-yl]benzonitrile has a molecular weight of 429.60 g/mol, XLogP of 5.38, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-[4-[1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]pyrazol-1-yl]benzonitrile is sourced from PubChem (CID 57477685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).