About [2-[6-(3-methylbutan-2-ylsulfanyl)-3-phenylpyrazolo[5,4-b]pyridin-1-yl]-1,3-thiazol-4-yl] formate
[2-[6-(3-methylbutan-2-ylsulfanyl)-3-phenylpyrazolo[5,4-b]pyridin-1-yl]-1,3-thiazol-4-yl] formate (PubChem CID 59179866) has the molecular formula C21H20N4O2S2
and a molecular weight of 424.55 g/mol. Its IUPAC name is [2-[6-(3-methylbutan-2-ylsulfanyl)-3-phenylpyrazolo[5,4-b]pyridin-1-yl]-1,3-thiazol-4-yl] formate.
Molecular Properties
| Compound Name | [2-[6-(3-methylbutan-2-ylsulfanyl)-3-phenylpyrazolo[5,4-b]pyridin-1-yl]-1,3-thiazol-4-yl] formate |
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| PubChem CID | 59179866 |
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| Molecular Formula | C21H20N4O2S2 |
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| Molecular Weight | 424.55 g/mol |
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| Exact Mass | 424.10 |
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| IUPAC Name | [2-[6-(3-methylbutan-2-ylsulfanyl)-3-phenylpyrazolo[5,4-b]pyridin-1-yl]-1,3-thiazol-4-yl] formate |
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| SMILES | CC(C)C(C)Sc1ccc2c(-c3ccccc3)nn(-c3nc(OC=O)cs3)c2n1 |
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| InChI | InChI=1S/C21H20N4O2S2/c1-13(2)14(3)29-18-10-9-16-19(15-7-5-4-6-8-15)24-25(20(16)23-18)21-22-17(11-28-21)27-12-26/h4-14H,1-3H3 |
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| InChIKey | VCONXFZLOMHNOS-UHFFFAOYSA-N |
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| XLogP | 5.22 |
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| TPSA | 69.90 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 29 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 424.55 |
| LogP ≤ 5 | 5.22 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'aldehyde', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of [2-[6-(3-methylbutan-2-ylsulfanyl)-3-phenylpyrazolo[5,4-b]pyridin-1-yl]-1,3-thiazol-4-yl] formate?
The IUPAC name of [2-[6-(3-methylbutan-2-ylsulfanyl)-3-phenylpyrazolo[5,4-b]pyridin-1-yl]-1,3-thiazol-4-yl] formate (CID 59179866) is [2-[6-(3-methylbutan-2-ylsulfanyl)-3-phenylpyrazolo[5,4-b]pyridin-1-yl]-1,3-thiazol-4-yl] formate.
What is the SMILES notation for [2-[6-(3-methylbutan-2-ylsulfanyl)-3-phenylpyrazolo[5,4-b]pyridin-1-yl]-1,3-thiazol-4-yl] formate?
The canonical SMILES for [2-[6-(3-methylbutan-2-ylsulfanyl)-3-phenylpyrazolo[5,4-b]pyridin-1-yl]-1,3-thiazol-4-yl] formate is CC(C)C(C)Sc1ccc2c(-c3ccccc3)nn(-c3nc(OC=O)cs3)c2n1.
What is the InChIKey of [2-[6-(3-methylbutan-2-ylsulfanyl)-3-phenylpyrazolo[5,4-b]pyridin-1-yl]-1,3-thiazol-4-yl] formate?
The InChIKey is VCONXFZLOMHNOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O2S2/c1-13(2)14(3)29-18-10-9-16-19(15-7-5-4-6-8-15)24-25(20(16)23-18)21-22-17(11-28-21)27-12-26/h4-14H,1-3H3.
What are the key properties of [2-[6-(3-methylbutan-2-ylsulfanyl)-3-phenylpyrazolo[5,4-b]pyridin-1-yl]-1,3-thiazol-4-yl] formate?
[2-[6-(3-methylbutan-2-ylsulfanyl)-3-phenylpyrazolo[5,4-b]pyridin-1-yl]-1,3-thiazol-4-yl] formate has a molecular weight of 424.55 g/mol, XLogP of 5.22, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[6-(3-methylbutan-2-ylsulfanyl)-3-phenylpyrazolo[5,4-b]pyridin-1-yl]-1,3-thiazol-4-yl] formate is sourced from PubChem (CID 59179866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).