About [5-[(6-methylpyrazolo[5,4-c]pyridin-6-ium-1-yl)methyl]thiophen-3-yl]-pyrrolidin-1-ylmethanimine
[5-[(6-methylpyrazolo[5,4-c]pyridin-6-ium-1-yl)methyl]thiophen-3-yl]-pyrrolidin-1-ylmethanimine (PubChem CID 140790642) has the molecular formula C17H20N5S+
and a molecular weight of 326.45 g/mol. Its IUPAC name is [5-[(6-methylpyrazolo[5,4-c]pyridin-6-ium-1-yl)methyl]thiophen-3-yl]-pyrrolidin-1-ylmethanimine.
Molecular Properties
| Compound Name | [5-[(6-methylpyrazolo[5,4-c]pyridin-6-ium-1-yl)methyl]thiophen-3-yl]-pyrrolidin-1-ylmethanimine |
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| PubChem CID | 140790642 |
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| Molecular Formula | C17H20N5S+ |
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| Molecular Weight | 326.45 g/mol |
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| Exact Mass | 326.14 |
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| IUPAC Name | [5-[(6-methylpyrazolo[5,4-c]pyridin-6-ium-1-yl)methyl]thiophen-3-yl]-pyrrolidin-1-ylmethanimine |
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| SMILES | [H]/N=C(/c1csc(Cn2ncc3cc[n+](C)cc32)c1)N1CCCC1 |
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| InChI | InChI=1S/C17H20N5S/c1-20-7-4-13-9-19-22(16(13)11-20)10-15-8-14(12-23-15)17(18)21-5-2-3-6-21/h4,7-9,11-12,18H,2-3,5-6,10H2,1H3/q+1/b18-17- |
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| InChIKey | UPLCOVCCDLBJAX-ZCXUNETKSA-N |
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| XLogP | 2.39 |
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| TPSA | 48.79 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 4 |
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| Rotatable Bonds | 3 |
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| Heavy Atoms | 23 |
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| Complexity | — |
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Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
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| MW ≤ 500 | 326.45 |
| LogP ≤ 5 | 2.39 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 4 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of [5-[(6-methylpyrazolo[5,4-c]pyridin-6-ium-1-yl)methyl]thiophen-3-yl]-pyrrolidin-1-ylmethanimine?
The IUPAC name of [5-[(6-methylpyrazolo[5,4-c]pyridin-6-ium-1-yl)methyl]thiophen-3-yl]-pyrrolidin-1-ylmethanimine (CID 140790642) is [5-[(6-methylpyrazolo[5,4-c]pyridin-6-ium-1-yl)methyl]thiophen-3-yl]-pyrrolidin-1-ylmethanimine.
What is the SMILES notation for [5-[(6-methylpyrazolo[5,4-c]pyridin-6-ium-1-yl)methyl]thiophen-3-yl]-pyrrolidin-1-ylmethanimine?
The canonical SMILES for [5-[(6-methylpyrazolo[5,4-c]pyridin-6-ium-1-yl)methyl]thiophen-3-yl]-pyrrolidin-1-ylmethanimine is [H]/N=C(/c1csc(Cn2ncc3cc[n+](C)cc32)c1)N1CCCC1.
What is the InChIKey of [5-[(6-methylpyrazolo[5,4-c]pyridin-6-ium-1-yl)methyl]thiophen-3-yl]-pyrrolidin-1-ylmethanimine?
The InChIKey is UPLCOVCCDLBJAX-ZCXUNETKSA-N. The full InChI is InChI=1S/C17H20N5S/c1-20-7-4-13-9-19-22(16(13)11-20)10-15-8-14(12-23-15)17(18)21-5-2-3-6-21/h4,7-9,11-12,18H,2-3,5-6,10H2,1H3/q+1/b18-17-.
What are the key properties of [5-[(6-methylpyrazolo[5,4-c]pyridin-6-ium-1-yl)methyl]thiophen-3-yl]-pyrrolidin-1-ylmethanimine?
[5-[(6-methylpyrazolo[5,4-c]pyridin-6-ium-1-yl)methyl]thiophen-3-yl]-pyrrolidin-1-ylmethanimine has a molecular weight of 326.45 g/mol, XLogP of 2.39, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[(6-methylpyrazolo[5,4-c]pyridin-6-ium-1-yl)methyl]thiophen-3-yl]-pyrrolidin-1-ylmethanimine is sourced from PubChem (CID 140790642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).