About 2-[3-[3-(2-methoxyphenyl)-1-(2-trimethylsilylethoxymethyl)pyrazolo[5,4-b]pyridin-5-yl]phenyl]-2-oxoacetic acid
2-[3-[3-(2-methoxyphenyl)-1-(2-trimethylsilylethoxymethyl)pyrazolo[5,4-b]pyridin-5-yl]phenyl]-2-oxoacetic acid (PubChem CID 59824891) has the molecular formula C27H29N3O5Si
and a molecular weight of 503.63 g/mol. Its IUPAC name is 2-[3-[3-(2-methoxyphenyl)-1-(2-trimethylsilylethoxymethyl)pyrazolo[5,4-b]pyridin-5-yl]phenyl]-2-oxoacetic acid.
Molecular Properties
| Compound Name | 2-[3-[3-(2-methoxyphenyl)-1-(2-trimethylsilylethoxymethyl)pyrazolo[5,4-b]pyridin-5-yl]phenyl]-2-oxoacetic acid |
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| PubChem CID | 59824891 |
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| Molecular Formula | C27H29N3O5Si |
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| Molecular Weight | 503.63 g/mol |
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| Exact Mass | 503.19 |
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| IUPAC Name | 2-[3-[3-(2-methoxyphenyl)-1-(2-trimethylsilylethoxymethyl)pyrazolo[5,4-b]pyridin-5-yl]phenyl]-2-oxoacetic acid |
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| SMILES | COc1ccccc1-c1nn(COCC[Si](C)(C)C)c2ncc(-c3cccc(C(=O)C(=O)O)c3)cc12 |
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| InChI | InChI=1S/C27H29N3O5Si/c1-34-23-11-6-5-10-21(23)24-22-15-20(18-8-7-9-19(14-18)25(31)27(32)33)16-28-26(22)30(29-24)17-35-12-13-36(2,3)4/h5-11,14-16H,12-13,17H2,1-4H3,(H,32,33) |
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| InChIKey | ZGBWLYRCDFQZHV-UHFFFAOYSA-N |
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| XLogP | 5.35 |
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| TPSA | 103.54 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 10 |
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| Heavy Atoms | 36 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 503.63 |
| LogP ≤ 5 | 5.35 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 2-[3-[3-(2-methoxyphenyl)-1-(2-trimethylsilylethoxymethyl)pyrazolo[5,4-b]pyridin-5-yl]phenyl]-2-oxoacetic acid?
The IUPAC name of 2-[3-[3-(2-methoxyphenyl)-1-(2-trimethylsilylethoxymethyl)pyrazolo[5,4-b]pyridin-5-yl]phenyl]-2-oxoacetic acid (CID 59824891) is 2-[3-[3-(2-methoxyphenyl)-1-(2-trimethylsilylethoxymethyl)pyrazolo[5,4-b]pyridin-5-yl]phenyl]-2-oxoacetic acid.
What is the SMILES notation for 2-[3-[3-(2-methoxyphenyl)-1-(2-trimethylsilylethoxymethyl)pyrazolo[5,4-b]pyridin-5-yl]phenyl]-2-oxoacetic acid?
The canonical SMILES for 2-[3-[3-(2-methoxyphenyl)-1-(2-trimethylsilylethoxymethyl)pyrazolo[5,4-b]pyridin-5-yl]phenyl]-2-oxoacetic acid is COc1ccccc1-c1nn(COCC[Si](C)(C)C)c2ncc(-c3cccc(C(=O)C(=O)O)c3)cc12.
What is the InChIKey of 2-[3-[3-(2-methoxyphenyl)-1-(2-trimethylsilylethoxymethyl)pyrazolo[5,4-b]pyridin-5-yl]phenyl]-2-oxoacetic acid?
The InChIKey is ZGBWLYRCDFQZHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N3O5Si/c1-34-23-11-6-5-10-21(23)24-22-15-20(18-8-7-9-19(14-18)25(31)27(32)33)16-28-26(22)30(29-24)17-35-12-13-36(2,3)4/h5-11,14-16H,12-13,17H2,1-4H3,(H,32,33).
What are the key properties of 2-[3-[3-(2-methoxyphenyl)-1-(2-trimethylsilylethoxymethyl)pyrazolo[5,4-b]pyridin-5-yl]phenyl]-2-oxoacetic acid?
2-[3-[3-(2-methoxyphenyl)-1-(2-trimethylsilylethoxymethyl)pyrazolo[5,4-b]pyridin-5-yl]phenyl]-2-oxoacetic acid has a molecular weight of 503.63 g/mol, XLogP of 5.35, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[3-(2-methoxyphenyl)-1-(2-trimethylsilylethoxymethyl)pyrazolo[5,4-b]pyridin-5-yl]phenyl]-2-oxoacetic acid is sourced from PubChem (CID 59824891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).