About ethyl 3-[4-(2-chloro-4-pyridinyl)-1-ethyl-6-phenylpyrazolo[3,4-b]pyridin-5-yl]prop-2-enoate
ethyl 3-[4-(2-chloro-4-pyridinyl)-1-ethyl-6-phenylpyrazolo[3,4-b]pyridin-5-yl]prop-2-enoate (PubChem CID 90797215) has the molecular formula C24H21ClN4O2
and a molecular weight of 432.91 g/mol. Its IUPAC name is ethyl 3-[4-(2-chloro-4-pyridinyl)-1-ethyl-6-phenylpyrazolo[3,4-b]pyridin-5-yl]prop-2-enoate.
Molecular Properties
| Compound Name | ethyl 3-[4-(2-chloro-4-pyridinyl)-1-ethyl-6-phenylpyrazolo[3,4-b]pyridin-5-yl]prop-2-enoate |
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| PubChem CID | 90797215 |
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| Molecular Formula | C24H21ClN4O2 |
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| Molecular Weight | 432.91 g/mol |
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| Exact Mass | 432.14 |
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| IUPAC Name | ethyl 3-[4-(2-chloro-4-pyridinyl)-1-ethyl-6-phenylpyrazolo[3,4-b]pyridin-5-yl]prop-2-enoate |
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| SMILES | CCOC(=O)C=Cc1c(-c2ccccc2)nc2c(cnn2CC)c1-c1ccnc(Cl)c1 |
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| InChI | InChI=1S/C24H21ClN4O2/c1-3-29-24-19(15-27-29)22(17-12-13-26-20(25)14-17)18(10-11-21(30)31-4-2)23(28-24)16-8-6-5-7-9-16/h5-15H,3-4H2,1-2H3 |
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| InChIKey | SKGHDHHIMWPGNT-UHFFFAOYSA-N |
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| XLogP | 5.41 |
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| TPSA | 69.90 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 31 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 432.91 |
| LogP ≤ 5 | 5.41 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of ethyl 3-[4-(2-chloro-4-pyridinyl)-1-ethyl-6-phenylpyrazolo[3,4-b]pyridin-5-yl]prop-2-enoate?
The IUPAC name of ethyl 3-[4-(2-chloro-4-pyridinyl)-1-ethyl-6-phenylpyrazolo[3,4-b]pyridin-5-yl]prop-2-enoate (CID 90797215) is ethyl 3-[4-(2-chloro-4-pyridinyl)-1-ethyl-6-phenylpyrazolo[3,4-b]pyridin-5-yl]prop-2-enoate.
What is the SMILES notation for ethyl 3-[4-(2-chloro-4-pyridinyl)-1-ethyl-6-phenylpyrazolo[3,4-b]pyridin-5-yl]prop-2-enoate?
The canonical SMILES for ethyl 3-[4-(2-chloro-4-pyridinyl)-1-ethyl-6-phenylpyrazolo[3,4-b]pyridin-5-yl]prop-2-enoate is CCOC(=O)C=Cc1c(-c2ccccc2)nc2c(cnn2CC)c1-c1ccnc(Cl)c1.
What is the InChIKey of ethyl 3-[4-(2-chloro-4-pyridinyl)-1-ethyl-6-phenylpyrazolo[3,4-b]pyridin-5-yl]prop-2-enoate?
The InChIKey is SKGHDHHIMWPGNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21ClN4O2/c1-3-29-24-19(15-27-29)22(17-12-13-26-20(25)14-17)18(10-11-21(30)31-4-2)23(28-24)16-8-6-5-7-9-16/h5-15H,3-4H2,1-2H3.
What are the key properties of ethyl 3-[4-(2-chloro-4-pyridinyl)-1-ethyl-6-phenylpyrazolo[3,4-b]pyridin-5-yl]prop-2-enoate?
ethyl 3-[4-(2-chloro-4-pyridinyl)-1-ethyl-6-phenylpyrazolo[3,4-b]pyridin-5-yl]prop-2-enoate has a molecular weight of 432.91 g/mol, XLogP of 5.41, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[4-(2-chloro-4-pyridinyl)-1-ethyl-6-phenylpyrazolo[3,4-b]pyridin-5-yl]prop-2-enoate is sourced from PubChem (CID 90797215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).