About 5-(1-benzofuran-2-yl)-3-phenyldiazenyl-7-(4-piperidin-1-ylphenyl)pyrazolo[1,5-a]pyrimidin-2-amine
5-(1-benzofuran-2-yl)-3-phenyldiazenyl-7-(4-piperidin-1-ylphenyl)pyrazolo[1,5-a]pyrimidin-2-amine (PubChem CID 132525411) has the molecular formula C31H27N7O
and a molecular weight of 513.61 g/mol. Its IUPAC name is 5-(1-benzofuran-2-yl)-3-phenyldiazenyl-7-(4-piperidin-1-ylphenyl)pyrazolo[1,5-a]pyrimidin-2-amine.
Molecular Properties
| Compound Name | 5-(1-benzofuran-2-yl)-3-phenyldiazenyl-7-(4-piperidin-1-ylphenyl)pyrazolo[1,5-a]pyrimidin-2-amine |
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| PubChem CID | 132525411 |
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| Molecular Formula | C31H27N7O |
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| Molecular Weight | 513.61 g/mol |
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| Exact Mass | 513.23 |
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| IUPAC Name | 5-(1-benzofuran-2-yl)-3-phenyldiazenyl-7-(4-piperidin-1-ylphenyl)pyrazolo[1,5-a]pyrimidin-2-amine |
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| SMILES | Nc1nn2c(-c3ccc(N4CCCCC4)cc3)cc(-c3cc4ccccc4o3)nc2c1/N=N/c1ccccc1 |
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| InChI | InChI=1S/C31H27N7O/c32-30-29(35-34-23-10-3-1-4-11-23)31-33-25(28-19-22-9-5-6-12-27(22)39-28)20-26(38(31)36-30)21-13-15-24(16-14-21)37-17-7-2-8-18-37/h1,3-6,9-16,19-20H,2,7-8,17-18H2,(H2,32,36)/b35-34+ |
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| InChIKey | ICNXQIBUQVEHTK-XAHDOWKMSA-N |
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| XLogP | 7.80 |
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| TPSA | 97.31 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 5 |
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| Heavy Atoms | 39 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 513.61 |
| LogP ≤ 5 | 7.80 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 5-(1-benzofuran-2-yl)-3-phenyldiazenyl-7-(4-piperidin-1-ylphenyl)pyrazolo[1,5-a]pyrimidin-2-amine?
The IUPAC name of 5-(1-benzofuran-2-yl)-3-phenyldiazenyl-7-(4-piperidin-1-ylphenyl)pyrazolo[1,5-a]pyrimidin-2-amine (CID 132525411) is 5-(1-benzofuran-2-yl)-3-phenyldiazenyl-7-(4-piperidin-1-ylphenyl)pyrazolo[1,5-a]pyrimidin-2-amine.
What is the SMILES notation for 5-(1-benzofuran-2-yl)-3-phenyldiazenyl-7-(4-piperidin-1-ylphenyl)pyrazolo[1,5-a]pyrimidin-2-amine?
The canonical SMILES for 5-(1-benzofuran-2-yl)-3-phenyldiazenyl-7-(4-piperidin-1-ylphenyl)pyrazolo[1,5-a]pyrimidin-2-amine is Nc1nn2c(-c3ccc(N4CCCCC4)cc3)cc(-c3cc4ccccc4o3)nc2c1/N=N/c1ccccc1.
What is the InChIKey of 5-(1-benzofuran-2-yl)-3-phenyldiazenyl-7-(4-piperidin-1-ylphenyl)pyrazolo[1,5-a]pyrimidin-2-amine?
The InChIKey is ICNXQIBUQVEHTK-XAHDOWKMSA-N. The full InChI is InChI=1S/C31H27N7O/c32-30-29(35-34-23-10-3-1-4-11-23)31-33-25(28-19-22-9-5-6-12-27(22)39-28)20-26(38(31)36-30)21-13-15-24(16-14-21)37-17-7-2-8-18-37/h1,3-6,9-16,19-20H,2,7-8,17-18H2,(H2,32,36)/b35-34+.
What are the key properties of 5-(1-benzofuran-2-yl)-3-phenyldiazenyl-7-(4-piperidin-1-ylphenyl)pyrazolo[1,5-a]pyrimidin-2-amine?
5-(1-benzofuran-2-yl)-3-phenyldiazenyl-7-(4-piperidin-1-ylphenyl)pyrazolo[1,5-a]pyrimidin-2-amine has a molecular weight of 513.61 g/mol, XLogP of 7.80, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-benzofuran-2-yl)-3-phenyldiazenyl-7-(4-piperidin-1-ylphenyl)pyrazolo[1,5-a]pyrimidin-2-amine is sourced from PubChem (CID 132525411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).