About (1-hydroxypyridin-1-ium-4-yl)methyl N-[3-bromo-5-(2-fluoropyridin-1-ium-1-yl)pyrazolo[1,5-a]pyrimidin-7-yl]carbamate
(1-hydroxypyridin-1-ium-4-yl)methyl N-[3-bromo-5-(2-fluoropyridin-1-ium-1-yl)pyrazolo[1,5-a]pyrimidin-7-yl]carbamate (PubChem CID 58853401) has the molecular formula C18H14BrFN6O3+2
and a molecular weight of 461.25 g/mol. Its IUPAC name is (1-hydroxypyridin-1-ium-4-yl)methyl N-[3-bromo-5-(2-fluoropyridin-1-ium-1-yl)pyrazolo[1,5-a]pyrimidin-7-yl]carbamate.
Molecular Properties
| Compound Name | (1-hydroxypyridin-1-ium-4-yl)methyl N-[3-bromo-5-(2-fluoropyridin-1-ium-1-yl)pyrazolo[1,5-a]pyrimidin-7-yl]carbamate |
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| PubChem CID | 58853401 |
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| Molecular Formula | C18H14BrFN6O3+2 |
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| Molecular Weight | 461.25 g/mol |
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| Exact Mass | 460.03 |
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| IUPAC Name | (1-hydroxypyridin-1-ium-4-yl)methyl N-[3-bromo-5-(2-fluoropyridin-1-ium-1-yl)pyrazolo[1,5-a]pyrimidin-7-yl]carbamate |
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| SMILES | O=C(Nc1cc(-[n+]2ccccc2F)nc2c(Br)cnn12)OCc1cc[n+](O)cc1 |
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| InChI | InChI=1S/C18H13BrFN6O3/c19-13-10-21-26-16(23-18(27)29-11-12-4-7-24(28)8-5-12)9-15(22-17(13)26)25-6-2-1-3-14(25)20/h1-10H,11H2,(H-,21,22,23,27,28)/q+1/p+1 |
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| InChIKey | NGTPCKQBQXECJJ-UHFFFAOYSA-O |
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| XLogP | 2.18 |
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| TPSA | 96.51 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 4 |
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| Heavy Atoms | 29 |
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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 | 461.25 |
| LogP ≤ 5 | 2.18 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'N-hydroxyl_pyridine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'} |
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Analyze (1-hydroxypyridin-1-ium-4-yl)methyl N-[3-bromo-5-(2-fluoropyridin-1-ium-1-yl)pyrazolo[1,5-a]pyrimidin-7-yl]carbamate with MolForge
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Frequently Asked Questions
What is the IUPAC name of (1-hydroxypyridin-1-ium-4-yl)methyl N-[3-bromo-5-(2-fluoropyridin-1-ium-1-yl)pyrazolo[1,5-a]pyrimidin-7-yl]carbamate?
The IUPAC name of (1-hydroxypyridin-1-ium-4-yl)methyl N-[3-bromo-5-(2-fluoropyridin-1-ium-1-yl)pyrazolo[1,5-a]pyrimidin-7-yl]carbamate (CID 58853401) is (1-hydroxypyridin-1-ium-4-yl)methyl N-[3-bromo-5-(2-fluoropyridin-1-ium-1-yl)pyrazolo[1,5-a]pyrimidin-7-yl]carbamate.
What is the SMILES notation for (1-hydroxypyridin-1-ium-4-yl)methyl N-[3-bromo-5-(2-fluoropyridin-1-ium-1-yl)pyrazolo[1,5-a]pyrimidin-7-yl]carbamate?
The canonical SMILES for (1-hydroxypyridin-1-ium-4-yl)methyl N-[3-bromo-5-(2-fluoropyridin-1-ium-1-yl)pyrazolo[1,5-a]pyrimidin-7-yl]carbamate is O=C(Nc1cc(-[n+]2ccccc2F)nc2c(Br)cnn12)OCc1cc[n+](O)cc1.
What is the InChIKey of (1-hydroxypyridin-1-ium-4-yl)methyl N-[3-bromo-5-(2-fluoropyridin-1-ium-1-yl)pyrazolo[1,5-a]pyrimidin-7-yl]carbamate?
The InChIKey is NGTPCKQBQXECJJ-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H13BrFN6O3/c19-13-10-21-26-16(23-18(27)29-11-12-4-7-24(28)8-5-12)9-15(22-17(13)26)25-6-2-1-3-14(25)20/h1-10H,11H2,(H-,21,22,23,27,28)/q+1/p+1.
What are the key properties of (1-hydroxypyridin-1-ium-4-yl)methyl N-[3-bromo-5-(2-fluoropyridin-1-ium-1-yl)pyrazolo[1,5-a]pyrimidin-7-yl]carbamate?
(1-hydroxypyridin-1-ium-4-yl)methyl N-[3-bromo-5-(2-fluoropyridin-1-ium-1-yl)pyrazolo[1,5-a]pyrimidin-7-yl]carbamate has a molecular weight of 461.25 g/mol, XLogP of 2.18, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1-hydroxypyridin-1-ium-4-yl)methyl N-[3-bromo-5-(2-fluoropyridin-1-ium-1-yl)pyrazolo[1,5-a]pyrimidin-7-yl]carbamate is sourced from PubChem (CID 58853401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).