About 3-ethoxy-N-(5-methylpyrazin-2-yl)propanamide;1-[2-(trifluoromethyl)phenyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one
3-ethoxy-N-(5-methylpyrazin-2-yl)propanamide;1-[2-(trifluoromethyl)phenyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one (PubChem CID 143937579) has the molecular formula C22H22F3N7O3
and a molecular weight of 489.46 g/mol. Its IUPAC name is 3-ethoxy-N-(5-methylpyrazin-2-yl)propanamide;1-[2-(trifluoromethyl)phenyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one.
Molecular Properties
| Compound Name | 3-ethoxy-N-(5-methylpyrazin-2-yl)propanamide;1-[2-(trifluoromethyl)phenyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one |
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| PubChem CID | 143937579 |
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| Molecular Formula | C22H22F3N7O3 |
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| Molecular Weight | 489.46 g/mol |
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| Exact Mass | 489.17 |
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| IUPAC Name | 3-ethoxy-N-(5-methylpyrazin-2-yl)propanamide;1-[2-(trifluoromethyl)phenyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one |
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| SMILES | CCOCCC(=O)Nc1cnc(C)cn1.O=c1[nH]cnc2c1cnn2-c1ccccc1C(F)(F)F |
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| InChI | InChI=1S/C12H7F3N4O.C10H15N3O2/c13-12(14,15)8-3-1-2-4-9(8)19-10-7(5-18-19)11(20)17-6-16-10;1-3-15-5-4-10(14)13-9-7-11-8(2)6-12-9/h1-6H,(H,16,17,20);6-7H,3-5H2,1-2H3,(H,12,13,14) |
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| InChIKey | VYMJURSMQRNJSC-UHFFFAOYSA-N |
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| XLogP | 3.28 |
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| TPSA | 127.68 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 35 |
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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 | 489.46 |
| LogP ≤ 5 | 3.28 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 3-ethoxy-N-(5-methylpyrazin-2-yl)propanamide;1-[2-(trifluoromethyl)phenyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The IUPAC name of 3-ethoxy-N-(5-methylpyrazin-2-yl)propanamide;1-[2-(trifluoromethyl)phenyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one (CID 143937579) is 3-ethoxy-N-(5-methylpyrazin-2-yl)propanamide;1-[2-(trifluoromethyl)phenyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one.
What is the SMILES notation for 3-ethoxy-N-(5-methylpyrazin-2-yl)propanamide;1-[2-(trifluoromethyl)phenyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The canonical SMILES for 3-ethoxy-N-(5-methylpyrazin-2-yl)propanamide;1-[2-(trifluoromethyl)phenyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one is CCOCCC(=O)Nc1cnc(C)cn1.O=c1[nH]cnc2c1cnn2-c1ccccc1C(F)(F)F.
What is the InChIKey of 3-ethoxy-N-(5-methylpyrazin-2-yl)propanamide;1-[2-(trifluoromethyl)phenyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The InChIKey is VYMJURSMQRNJSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7F3N4O.C10H15N3O2/c13-12(14,15)8-3-1-2-4-9(8)19-10-7(5-18-19)11(20)17-6-16-10;1-3-15-5-4-10(14)13-9-7-11-8(2)6-12-9/h1-6H,(H,16,17,20);6-7H,3-5H2,1-2H3,(H,12,13,14).
What are the key properties of 3-ethoxy-N-(5-methylpyrazin-2-yl)propanamide;1-[2-(trifluoromethyl)phenyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one?
3-ethoxy-N-(5-methylpyrazin-2-yl)propanamide;1-[2-(trifluoromethyl)phenyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one has a molecular weight of 489.46 g/mol, XLogP of 3.28, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethoxy-N-(5-methylpyrazin-2-yl)propanamide;1-[2-(trifluoromethyl)phenyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one is sourced from PubChem (CID 143937579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).