About 2-methylprop-1-enyl 3-[5-(2-ethoxy-3-pyridinyl)-3-methyl-1-propan-2-ylpyrazolo[4,5-b]pyridin-7-yl]sulfanylpropanoate
2-methylprop-1-enyl 3-[5-(2-ethoxy-3-pyridinyl)-3-methyl-1-propan-2-ylpyrazolo[4,5-b]pyridin-7-yl]sulfanylpropanoate (PubChem CID 142604660) has the molecular formula C24H30N4O3S
and a molecular weight of 454.60 g/mol. Its IUPAC name is 2-methylprop-1-enyl 3-[5-(2-ethoxy-3-pyridinyl)-3-methyl-1-propan-2-ylpyrazolo[4,5-b]pyridin-7-yl]sulfanylpropanoate.
Molecular Properties
| Compound Name | 2-methylprop-1-enyl 3-[5-(2-ethoxy-3-pyridinyl)-3-methyl-1-propan-2-ylpyrazolo[4,5-b]pyridin-7-yl]sulfanylpropanoate |
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| PubChem CID | 142604660 |
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| Molecular Formula | C24H30N4O3S |
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| Molecular Weight | 454.60 g/mol |
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| Exact Mass | 454.20 |
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| IUPAC Name | 2-methylprop-1-enyl 3-[5-(2-ethoxy-3-pyridinyl)-3-methyl-1-propan-2-ylpyrazolo[4,5-b]pyridin-7-yl]sulfanylpropanoate |
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| SMILES | CCOc1ncccc1-c1cc(SCCC(=O)OC=C(C)C)c2c(n1)c(C)nn2C(C)C |
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| InChI | InChI=1S/C24H30N4O3S/c1-7-30-24-18(9-8-11-25-24)19-13-20(32-12-10-21(29)31-14-15(2)3)23-22(26-19)17(6)27-28(23)16(4)5/h8-9,11,13-14,16H,7,10,12H2,1-6H3 |
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| InChIKey | JOWNPYAHCKUVOL-UHFFFAOYSA-N |
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| XLogP | 5.73 |
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| TPSA | 79.13 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 | 32 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 454.60 |
| LogP ≤ 5 | 5.73 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 2-methylprop-1-enyl 3-[5-(2-ethoxy-3-pyridinyl)-3-methyl-1-propan-2-ylpyrazolo[4,5-b]pyridin-7-yl]sulfanylpropanoate?
The IUPAC name of 2-methylprop-1-enyl 3-[5-(2-ethoxy-3-pyridinyl)-3-methyl-1-propan-2-ylpyrazolo[4,5-b]pyridin-7-yl]sulfanylpropanoate (CID 142604660) is 2-methylprop-1-enyl 3-[5-(2-ethoxy-3-pyridinyl)-3-methyl-1-propan-2-ylpyrazolo[4,5-b]pyridin-7-yl]sulfanylpropanoate.
What is the SMILES notation for 2-methylprop-1-enyl 3-[5-(2-ethoxy-3-pyridinyl)-3-methyl-1-propan-2-ylpyrazolo[4,5-b]pyridin-7-yl]sulfanylpropanoate?
The canonical SMILES for 2-methylprop-1-enyl 3-[5-(2-ethoxy-3-pyridinyl)-3-methyl-1-propan-2-ylpyrazolo[4,5-b]pyridin-7-yl]sulfanylpropanoate is CCOc1ncccc1-c1cc(SCCC(=O)OC=C(C)C)c2c(n1)c(C)nn2C(C)C.
What is the InChIKey of 2-methylprop-1-enyl 3-[5-(2-ethoxy-3-pyridinyl)-3-methyl-1-propan-2-ylpyrazolo[4,5-b]pyridin-7-yl]sulfanylpropanoate?
The InChIKey is JOWNPYAHCKUVOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N4O3S/c1-7-30-24-18(9-8-11-25-24)19-13-20(32-12-10-21(29)31-14-15(2)3)23-22(26-19)17(6)27-28(23)16(4)5/h8-9,11,13-14,16H,7,10,12H2,1-6H3.
What are the key properties of 2-methylprop-1-enyl 3-[5-(2-ethoxy-3-pyridinyl)-3-methyl-1-propan-2-ylpyrazolo[4,5-b]pyridin-7-yl]sulfanylpropanoate?
2-methylprop-1-enyl 3-[5-(2-ethoxy-3-pyridinyl)-3-methyl-1-propan-2-ylpyrazolo[4,5-b]pyridin-7-yl]sulfanylpropanoate has a molecular weight of 454.60 g/mol, XLogP of 5.73, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylprop-1-enyl 3-[5-(2-ethoxy-3-pyridinyl)-3-methyl-1-propan-2-ylpyrazolo[4,5-b]pyridin-7-yl]sulfanylpropanoate is sourced from PubChem (CID 142604660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).