About 3-amino-5-methyl-6-[(1-methylpyridin-1-ium-3-yl)methyl]-1H-pyrazolo[1,5-a]pyrimidin-7-one;methyl sulfate
3-amino-5-methyl-6-[(1-methylpyridin-1-ium-3-yl)methyl]-1H-pyrazolo[1,5-a]pyrimidin-7-one;methyl sulfate (PubChem CID 22392261) has the molecular formula C15H19N5O5S
and a molecular weight of 381.41 g/mol. Its IUPAC name is 3-amino-5-methyl-6-[(1-methylpyridin-1-ium-3-yl)methyl]-1H-pyrazolo[1,5-a]pyrimidin-7-one;methyl sulfate.
Molecular Properties
| Compound Name | 3-amino-5-methyl-6-[(1-methylpyridin-1-ium-3-yl)methyl]-1H-pyrazolo[1,5-a]pyrimidin-7-one;methyl sulfate |
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| PubChem CID | 22392261 |
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| Molecular Formula | C15H19N5O5S |
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| Molecular Weight | 381.41 g/mol |
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| Exact Mass | 381.11 |
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| IUPAC Name | 3-amino-5-methyl-6-[(1-methylpyridin-1-ium-3-yl)methyl]-1H-pyrazolo[1,5-a]pyrimidin-7-one;methyl sulfate |
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| SMILES | COS(=O)(=O)[O-].Cc1nc2c(N)c[nH]n2c(=O)c1Cc1ccc[n+](C)c1 |
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| InChI | InChI=1S/C14H15N5O.CH4O4S/c1-9-11(6-10-4-3-5-18(2)8-10)14(20)19-13(17-9)12(15)7-16-19;1-5-6(2,3)4/h3-5,7-8H,6,15H2,1-2H3;1H3,(H,2,3,4) |
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| InChIKey | DWBVGHZXGVSFEG-UHFFFAOYSA-N |
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| XLogP | -0.58 |
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| TPSA | 146.49 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 3 |
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| Heavy Atoms | 26 |
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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 | 381.41 |
| LogP ≤ 5 | -0.58 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'sulphate', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 3-amino-5-methyl-6-[(1-methylpyridin-1-ium-3-yl)methyl]-1H-pyrazolo[1,5-a]pyrimidin-7-one;methyl sulfate?
The IUPAC name of 3-amino-5-methyl-6-[(1-methylpyridin-1-ium-3-yl)methyl]-1H-pyrazolo[1,5-a]pyrimidin-7-one;methyl sulfate (CID 22392261) is 3-amino-5-methyl-6-[(1-methylpyridin-1-ium-3-yl)methyl]-1H-pyrazolo[1,5-a]pyrimidin-7-one;methyl sulfate.
What is the SMILES notation for 3-amino-5-methyl-6-[(1-methylpyridin-1-ium-3-yl)methyl]-1H-pyrazolo[1,5-a]pyrimidin-7-one;methyl sulfate?
The canonical SMILES for 3-amino-5-methyl-6-[(1-methylpyridin-1-ium-3-yl)methyl]-1H-pyrazolo[1,5-a]pyrimidin-7-one;methyl sulfate is COS(=O)(=O)[O-].Cc1nc2c(N)c[nH]n2c(=O)c1Cc1ccc[n+](C)c1.
What is the InChIKey of 3-amino-5-methyl-6-[(1-methylpyridin-1-ium-3-yl)methyl]-1H-pyrazolo[1,5-a]pyrimidin-7-one;methyl sulfate?
The InChIKey is DWBVGHZXGVSFEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N5O.CH4O4S/c1-9-11(6-10-4-3-5-18(2)8-10)14(20)19-13(17-9)12(15)7-16-19;1-5-6(2,3)4/h3-5,7-8H,6,15H2,1-2H3;1H3,(H,2,3,4).
What are the key properties of 3-amino-5-methyl-6-[(1-methylpyridin-1-ium-3-yl)methyl]-1H-pyrazolo[1,5-a]pyrimidin-7-one;methyl sulfate?
3-amino-5-methyl-6-[(1-methylpyridin-1-ium-3-yl)methyl]-1H-pyrazolo[1,5-a]pyrimidin-7-one;methyl sulfate has a molecular weight of 381.41 g/mol, XLogP of -0.58, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-5-methyl-6-[(1-methylpyridin-1-ium-3-yl)methyl]-1H-pyrazolo[1,5-a]pyrimidin-7-one;methyl sulfate is sourced from PubChem (CID 22392261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).