About ethyl 5-methyl-1-pyridin-4-ylpyrazole-3-carboxylate;bis(ethyl 5-methyl-2-pyridin-4-ylpyrazole-3-carboxylate);ethyl 5-methyl-2H-pyrrole-3-carboxylate;5-methyl-2-pyridin-4-ylpyrazole-3-carboxylic acid;pyridin-4-ylboronic acid
ethyl 5-methyl-1-pyridin-4-ylpyrazole-3-carboxylate;bis(ethyl 5-methyl-2-pyridin-4-ylpyrazole-3-carboxylate);ethyl 5-methyl-2H-pyrrole-3-carboxylate;5-methyl-2-pyridin-4-ylpyrazole-3-carboxylic acid;pyridin-4-ylboronic acid (PubChem CID 164984110) has the molecular formula C59H65BN14O12
and a molecular weight of 1173.07 g/mol. Its IUPAC name is ethyl 5-methyl-1-pyridin-4-ylpyrazole-3-carboxylate;bis(ethyl 5-methyl-2-pyridin-4-ylpyrazole-3-carboxylate);ethyl 5-methyl-2H-pyrrole-3-carboxylate;5-methyl-2-pyridin-4-ylpyrazole-3-carboxylic acid;pyridin-4-ylboronic acid.
Molecular Properties
| Compound Name | ethyl 5-methyl-1-pyridin-4-ylpyrazole-3-carboxylate;bis(ethyl 5-methyl-2-pyridin-4-ylpyrazole-3-carboxylate);ethyl 5-methyl-2H-pyrrole-3-carboxylate;5-methyl-2-pyridin-4-ylpyrazole-3-carboxylic acid;pyridin-4-ylboronic acid |
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| PubChem CID | 164984110 |
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| Molecular Formula | C59H65BN14O12 |
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| Molecular Weight | 1173.07 g/mol |
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| Exact Mass | 1172.50 |
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| IUPAC Name | ethyl 5-methyl-1-pyridin-4-ylpyrazole-3-carboxylate;bis(ethyl 5-methyl-2-pyridin-4-ylpyrazole-3-carboxylate);ethyl 5-methyl-2H-pyrrole-3-carboxylate;5-methyl-2-pyridin-4-ylpyrazole-3-carboxylic acid;pyridin-4-ylboronic acid |
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| SMILES | CCOC(=O)C1=CC(C)=NC1.CCOC(=O)c1cc(C)n(-c2ccncc2)n1.CCOC(=O)c1cc(C)nn1-c1ccncc1.CCOC(=O)c1cc(C)nn1-c1ccncc1.Cc1cc(C(=O)O)n(-c2ccncc2)n1.OB(O)c1ccncc1 |
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| InChI | InChI=1S/3C12H13N3O2.C10H9N3O2.C8H11NO2.C5H6BNO2/c1-3-17-12(16)11-8-9(2)15(14-11)10-4-6-13-7-5-10;2*1-3-17-12(16)11-8-9(2)14-15(11)10-4-6-13-7-5-10;1-7-6-9(10(14)15)13(12-7)8-2-4-11-5-3-8;1-3-11-8(10)7-4-6(2)9-5-7;8-6(9)5-1-3-7-4-2-5/h3*4-8H,3H2,1-2H3;2-6H,1H3,(H,14,15);4H,3,5H2,1-2H3;1-4,8-9H |
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| InChIKey | FXFXBSVIPOTWIG-UHFFFAOYSA-N |
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| XLogP | 6.24 |
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| TPSA | 331.05 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 25 |
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| Rotatable Bonds | 14 |
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| Heavy Atoms | 86 |
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| Complexity | — |
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Lipinski Rule of Five
3 violations
| Rule | Value |
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| MW ≤ 500 | 1173.07 |
| LogP ≤ 5 | 6.24 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 25 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'} |
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Analyze ethyl 5-methyl-1-pyridin-4-ylpyrazole-3-carboxylate;bis(ethyl 5-methyl-2-pyridin-4-ylpyrazole-3-carboxylate);ethyl 5-methyl-2H-pyrrole-3-carboxylate;5-methyl-2-pyridin-4-ylpyrazole-3-carboxylic acid;pyridin-4-ylboronic acid with MolForge
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Frequently Asked Questions
What is the IUPAC name of ethyl 5-methyl-1-pyridin-4-ylpyrazole-3-carboxylate;bis(ethyl 5-methyl-2-pyridin-4-ylpyrazole-3-carboxylate);ethyl 5-methyl-2H-pyrrole-3-carboxylate;5-methyl-2-pyridin-4-ylpyrazole-3-carboxylic acid;pyridin-4-ylboronic acid?
The IUPAC name of ethyl 5-methyl-1-pyridin-4-ylpyrazole-3-carboxylate;bis(ethyl 5-methyl-2-pyridin-4-ylpyrazole-3-carboxylate);ethyl 5-methyl-2H-pyrrole-3-carboxylate;5-methyl-2-pyridin-4-ylpyrazole-3-carboxylic acid;pyridin-4-ylboronic acid (CID 164984110) is ethyl 5-methyl-1-pyridin-4-ylpyrazole-3-carboxylate;bis(ethyl 5-methyl-2-pyridin-4-ylpyrazole-3-carboxylate);ethyl 5-methyl-2H-pyrrole-3-carboxylate;5-methyl-2-pyridin-4-ylpyrazole-3-carboxylic acid;pyridin-4-ylboronic acid.
What is the SMILES notation for ethyl 5-methyl-1-pyridin-4-ylpyrazole-3-carboxylate;bis(ethyl 5-methyl-2-pyridin-4-ylpyrazole-3-carboxylate);ethyl 5-methyl-2H-pyrrole-3-carboxylate;5-methyl-2-pyridin-4-ylpyrazole-3-carboxylic acid;pyridin-4-ylboronic acid?
The canonical SMILES for ethyl 5-methyl-1-pyridin-4-ylpyrazole-3-carboxylate;bis(ethyl 5-methyl-2-pyridin-4-ylpyrazole-3-carboxylate);ethyl 5-methyl-2H-pyrrole-3-carboxylate;5-methyl-2-pyridin-4-ylpyrazole-3-carboxylic acid;pyridin-4-ylboronic acid is CCOC(=O)C1=CC(C)=NC1.CCOC(=O)c1cc(C)n(-c2ccncc2)n1.CCOC(=O)c1cc(C)nn1-c1ccncc1.CCOC(=O)c1cc(C)nn1-c1ccncc1.Cc1cc(C(=O)O)n(-c2ccncc2)n1.OB(O)c1ccncc1.
What is the InChIKey of ethyl 5-methyl-1-pyridin-4-ylpyrazole-3-carboxylate;bis(ethyl 5-methyl-2-pyridin-4-ylpyrazole-3-carboxylate);ethyl 5-methyl-2H-pyrrole-3-carboxylate;5-methyl-2-pyridin-4-ylpyrazole-3-carboxylic acid;pyridin-4-ylboronic acid?
The InChIKey is FXFXBSVIPOTWIG-UHFFFAOYSA-N. The full InChI is InChI=1S/3C12H13N3O2.C10H9N3O2.C8H11NO2.C5H6BNO2/c1-3-17-12(16)11-8-9(2)15(14-11)10-4-6-13-7-5-10;2*1-3-17-12(16)11-8-9(2)14-15(11)10-4-6-13-7-5-10;1-7-6-9(10(14)15)13(12-7)8-2-4-11-5-3-8;1-3-11-8(10)7-4-6(2)9-5-7;8-6(9)5-1-3-7-4-2-5/h3*4-8H,3H2,1-2H3;2-6H,1H3,(H,14,15);4H,3,5H2,1-2H3;1-4,8-9H.
What are the key properties of ethyl 5-methyl-1-pyridin-4-ylpyrazole-3-carboxylate;bis(ethyl 5-methyl-2-pyridin-4-ylpyrazole-3-carboxylate);ethyl 5-methyl-2H-pyrrole-3-carboxylate;5-methyl-2-pyridin-4-ylpyrazole-3-carboxylic acid;pyridin-4-ylboronic acid?
ethyl 5-methyl-1-pyridin-4-ylpyrazole-3-carboxylate;bis(ethyl 5-methyl-2-pyridin-4-ylpyrazole-3-carboxylate);ethyl 5-methyl-2H-pyrrole-3-carboxylate;5-methyl-2-pyridin-4-ylpyrazole-3-carboxylic acid;pyridin-4-ylboronic acid has a molecular weight of 1173.07 g/mol, XLogP of 6.24, 14 rotatable bonds, 3 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-methyl-1-pyridin-4-ylpyrazole-3-carboxylate;bis(ethyl 5-methyl-2-pyridin-4-ylpyrazole-3-carboxylate);ethyl 5-methyl-2H-pyrrole-3-carboxylate;5-methyl-2-pyridin-4-ylpyrazole-3-carboxylic acid;pyridin-4-ylboronic acid is sourced from PubChem (CID 164984110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).