About ethyl 4-(3-cyanoimidazo[1,2-a]pyridin-6-yl)-3-(4-fluorophenyl)-1-(2-trimethylsilylethoxymethyl)pyrazole-5-carboxylate
ethyl 4-(3-cyanoimidazo[1,2-a]pyridin-6-yl)-3-(4-fluorophenyl)-1-(2-trimethylsilylethoxymethyl)pyrazole-5-carboxylate (PubChem CID 153434288) has the molecular formula C26H28FN5O3Si
and a molecular weight of 505.63 g/mol. Its IUPAC name is ethyl 4-(3-cyanoimidazo[1,2-a]pyridin-6-yl)-3-(4-fluorophenyl)-1-(2-trimethylsilylethoxymethyl)pyrazole-5-carboxylate.
Molecular Properties
| Compound Name | ethyl 4-(3-cyanoimidazo[1,2-a]pyridin-6-yl)-3-(4-fluorophenyl)-1-(2-trimethylsilylethoxymethyl)pyrazole-5-carboxylate |
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| PubChem CID | 153434288 |
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| Molecular Formula | C26H28FN5O3Si |
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| Molecular Weight | 505.63 g/mol |
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| Exact Mass | 505.19 |
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| IUPAC Name | ethyl 4-(3-cyanoimidazo[1,2-a]pyridin-6-yl)-3-(4-fluorophenyl)-1-(2-trimethylsilylethoxymethyl)pyrazole-5-carboxylate |
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| SMILES | CCOC(=O)c1c(-c2ccc3ncc(C#N)n3c2)c(-c2ccc(F)cc2)nn1COCC[Si](C)(C)C |
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| InChI | InChI=1S/C26H28FN5O3Si/c1-5-35-26(33)25-23(19-8-11-22-29-15-21(14-28)31(22)16-19)24(18-6-9-20(27)10-7-18)30-32(25)17-34-12-13-36(2,3)4/h6-11,15-16H,5,12-13,17H2,1-4H3 |
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| InChIKey | XGRBNTVAQQVOCI-UHFFFAOYSA-N |
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| XLogP | 5.36 |
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| TPSA | 94.44 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 9 |
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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 | 505.63 |
| LogP ≤ 5 | 5.36 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'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 ethyl 4-(3-cyanoimidazo[1,2-a]pyridin-6-yl)-3-(4-fluorophenyl)-1-(2-trimethylsilylethoxymethyl)pyrazole-5-carboxylate?
The IUPAC name of ethyl 4-(3-cyanoimidazo[1,2-a]pyridin-6-yl)-3-(4-fluorophenyl)-1-(2-trimethylsilylethoxymethyl)pyrazole-5-carboxylate (CID 153434288) is ethyl 4-(3-cyanoimidazo[1,2-a]pyridin-6-yl)-3-(4-fluorophenyl)-1-(2-trimethylsilylethoxymethyl)pyrazole-5-carboxylate.
What is the SMILES notation for ethyl 4-(3-cyanoimidazo[1,2-a]pyridin-6-yl)-3-(4-fluorophenyl)-1-(2-trimethylsilylethoxymethyl)pyrazole-5-carboxylate?
The canonical SMILES for ethyl 4-(3-cyanoimidazo[1,2-a]pyridin-6-yl)-3-(4-fluorophenyl)-1-(2-trimethylsilylethoxymethyl)pyrazole-5-carboxylate is CCOC(=O)c1c(-c2ccc3ncc(C#N)n3c2)c(-c2ccc(F)cc2)nn1COCC[Si](C)(C)C.
What is the InChIKey of ethyl 4-(3-cyanoimidazo[1,2-a]pyridin-6-yl)-3-(4-fluorophenyl)-1-(2-trimethylsilylethoxymethyl)pyrazole-5-carboxylate?
The InChIKey is XGRBNTVAQQVOCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28FN5O3Si/c1-5-35-26(33)25-23(19-8-11-22-29-15-21(14-28)31(22)16-19)24(18-6-9-20(27)10-7-18)30-32(25)17-34-12-13-36(2,3)4/h6-11,15-16H,5,12-13,17H2,1-4H3.
What are the key properties of ethyl 4-(3-cyanoimidazo[1,2-a]pyridin-6-yl)-3-(4-fluorophenyl)-1-(2-trimethylsilylethoxymethyl)pyrazole-5-carboxylate?
ethyl 4-(3-cyanoimidazo[1,2-a]pyridin-6-yl)-3-(4-fluorophenyl)-1-(2-trimethylsilylethoxymethyl)pyrazole-5-carboxylate has a molecular weight of 505.63 g/mol, XLogP of 5.36, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(3-cyanoimidazo[1,2-a]pyridin-6-yl)-3-(4-fluorophenyl)-1-(2-trimethylsilylethoxymethyl)pyrazole-5-carboxylate is sourced from PubChem (CID 153434288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).