About ethyl 5-(4-fluorophenyl)-4-oxo-1-prop-2-enylpyridazine-3-carboxylate;ethyl 4-(4-fluorophenyl)-5-oxo-2H-pyridine-6-carboxylate
ethyl 5-(4-fluorophenyl)-4-oxo-1-prop-2-enylpyridazine-3-carboxylate;ethyl 4-(4-fluorophenyl)-5-oxo-2H-pyridine-6-carboxylate (PubChem CID 167644670) has the molecular formula C30H27F2N3O6
and a molecular weight of 563.56 g/mol. Its IUPAC name is ethyl 5-(4-fluorophenyl)-4-oxo-1-prop-2-enylpyridazine-3-carboxylate;ethyl 4-(4-fluorophenyl)-5-oxo-2H-pyridine-6-carboxylate.
Molecular Properties
| Compound Name | ethyl 5-(4-fluorophenyl)-4-oxo-1-prop-2-enylpyridazine-3-carboxylate;ethyl 4-(4-fluorophenyl)-5-oxo-2H-pyridine-6-carboxylate |
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| PubChem CID | 167644670 |
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| Molecular Formula | C30H27F2N3O6 |
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| Molecular Weight | 563.56 g/mol |
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| Exact Mass | 563.19 |
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| IUPAC Name | ethyl 5-(4-fluorophenyl)-4-oxo-1-prop-2-enylpyridazine-3-carboxylate;ethyl 4-(4-fluorophenyl)-5-oxo-2H-pyridine-6-carboxylate |
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| SMILES | C=CCn1cc(-c2ccc(F)cc2)c(=O)c(C(=O)OCC)n1.CCOC(=O)C1=NCC=C(c2ccc(F)cc2)C1=O |
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| InChI | InChI=1S/C16H15FN2O3.C14H12FNO3/c1-3-9-19-10-13(11-5-7-12(17)8-6-11)15(20)14(18-19)16(21)22-4-2;1-2-19-14(18)12-13(17)11(7-8-16-12)9-3-5-10(15)6-4-9/h3,5-8,10H,1,4,9H2,2H3;3-7H,2,8H2,1H3 |
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| InChIKey | PRMQJKJBYJJMNE-UHFFFAOYSA-N |
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| XLogP | 4.21 |
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| TPSA | 116.92 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 9 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 41 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 563.56 |
| LogP ≤ 5 | 4.21 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 9 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'isolated_alkene', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of ethyl 5-(4-fluorophenyl)-4-oxo-1-prop-2-enylpyridazine-3-carboxylate;ethyl 4-(4-fluorophenyl)-5-oxo-2H-pyridine-6-carboxylate?
The IUPAC name of ethyl 5-(4-fluorophenyl)-4-oxo-1-prop-2-enylpyridazine-3-carboxylate;ethyl 4-(4-fluorophenyl)-5-oxo-2H-pyridine-6-carboxylate (CID 167644670) is ethyl 5-(4-fluorophenyl)-4-oxo-1-prop-2-enylpyridazine-3-carboxylate;ethyl 4-(4-fluorophenyl)-5-oxo-2H-pyridine-6-carboxylate.
What is the SMILES notation for ethyl 5-(4-fluorophenyl)-4-oxo-1-prop-2-enylpyridazine-3-carboxylate;ethyl 4-(4-fluorophenyl)-5-oxo-2H-pyridine-6-carboxylate?
The canonical SMILES for ethyl 5-(4-fluorophenyl)-4-oxo-1-prop-2-enylpyridazine-3-carboxylate;ethyl 4-(4-fluorophenyl)-5-oxo-2H-pyridine-6-carboxylate is C=CCn1cc(-c2ccc(F)cc2)c(=O)c(C(=O)OCC)n1.CCOC(=O)C1=NCC=C(c2ccc(F)cc2)C1=O.
What is the InChIKey of ethyl 5-(4-fluorophenyl)-4-oxo-1-prop-2-enylpyridazine-3-carboxylate;ethyl 4-(4-fluorophenyl)-5-oxo-2H-pyridine-6-carboxylate?
The InChIKey is PRMQJKJBYJJMNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15FN2O3.C14H12FNO3/c1-3-9-19-10-13(11-5-7-12(17)8-6-11)15(20)14(18-19)16(21)22-4-2;1-2-19-14(18)12-13(17)11(7-8-16-12)9-3-5-10(15)6-4-9/h3,5-8,10H,1,4,9H2,2H3;3-7H,2,8H2,1H3.
What are the key properties of ethyl 5-(4-fluorophenyl)-4-oxo-1-prop-2-enylpyridazine-3-carboxylate;ethyl 4-(4-fluorophenyl)-5-oxo-2H-pyridine-6-carboxylate?
ethyl 5-(4-fluorophenyl)-4-oxo-1-prop-2-enylpyridazine-3-carboxylate;ethyl 4-(4-fluorophenyl)-5-oxo-2H-pyridine-6-carboxylate has a molecular weight of 563.56 g/mol, XLogP of 4.21, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(4-fluorophenyl)-4-oxo-1-prop-2-enylpyridazine-3-carboxylate;ethyl 4-(4-fluorophenyl)-5-oxo-2H-pyridine-6-carboxylate is sourced from PubChem (CID 167644670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).