About N-[2-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]ethyl]-1-benzofuran-2-carboxamide
N-[2-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]ethyl]-1-benzofuran-2-carboxamide (PubChem CID 21067510) has the molecular formula C23H17BrClN5O2
and a molecular weight of 510.78 g/mol. Its IUPAC name is N-[2-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]ethyl]-1-benzofuran-2-carboxamide.
Molecular Properties
| Compound Name | N-[2-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]ethyl]-1-benzofuran-2-carboxamide |
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| PubChem CID | 21067510 |
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| Molecular Formula | C23H17BrClN5O2 |
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| Molecular Weight | 510.78 g/mol |
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| Exact Mass | 509.03 |
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| IUPAC Name | N-[2-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]ethyl]-1-benzofuran-2-carboxamide |
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| SMILES | O=C(NCCNc1cc(-c2ccccc2Cl)nc2c(Br)cnn12)c1cc2ccccc2o1 |
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| InChI | InChI=1S/C23H17BrClN5O2/c24-16-13-28-30-21(12-18(29-22(16)30)15-6-2-3-7-17(15)25)26-9-10-27-23(31)20-11-14-5-1-4-8-19(14)32-20/h1-8,11-13,26H,9-10H2,(H,27,31) |
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| InChIKey | BNVGRXQPXLATSE-UHFFFAOYSA-N |
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| XLogP | 5.40 |
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| TPSA | 84.46 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 32 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 510.78 |
| LogP ≤ 5 | 5.40 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 6 |
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 N-[2-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]ethyl]-1-benzofuran-2-carboxamide?
The IUPAC name of N-[2-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]ethyl]-1-benzofuran-2-carboxamide (CID 21067510) is N-[2-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]ethyl]-1-benzofuran-2-carboxamide.
What is the SMILES notation for N-[2-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]ethyl]-1-benzofuran-2-carboxamide?
The canonical SMILES for N-[2-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]ethyl]-1-benzofuran-2-carboxamide is O=C(NCCNc1cc(-c2ccccc2Cl)nc2c(Br)cnn12)c1cc2ccccc2o1.
What is the InChIKey of N-[2-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]ethyl]-1-benzofuran-2-carboxamide?
The InChIKey is BNVGRXQPXLATSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17BrClN5O2/c24-16-13-28-30-21(12-18(29-22(16)30)15-6-2-3-7-17(15)25)26-9-10-27-23(31)20-11-14-5-1-4-8-19(14)32-20/h1-8,11-13,26H,9-10H2,(H,27,31).
What are the key properties of N-[2-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]ethyl]-1-benzofuran-2-carboxamide?
N-[2-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]ethyl]-1-benzofuran-2-carboxamide has a molecular weight of 510.78 g/mol, XLogP of 5.40, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]ethyl]-1-benzofuran-2-carboxamide is sourced from PubChem (CID 21067510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).