About 2-[(5E)-3-cyano-4-methyl-5-[[3-(4-nitrophenyl)-1-phenylpyrazol-4-yl]methylidene]-2,6-dioxo-1-pyridinyl]ethyl acetate
2-[(5E)-3-cyano-4-methyl-5-[[3-(4-nitrophenyl)-1-phenylpyrazol-4-yl]methylidene]-2,6-dioxo-1-pyridinyl]ethyl acetate (PubChem CID 19113428) has the molecular formula C27H21N5O6
and a molecular weight of 511.49 g/mol. Its IUPAC name is 2-[(5E)-3-cyano-4-methyl-5-[[3-(4-nitrophenyl)-1-phenylpyrazol-4-yl]methylidene]-2,6-dioxo-1-pyridinyl]ethyl acetate.
Molecular Properties
| Compound Name | 2-[(5E)-3-cyano-4-methyl-5-[[3-(4-nitrophenyl)-1-phenylpyrazol-4-yl]methylidene]-2,6-dioxo-1-pyridinyl]ethyl acetate |
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| PubChem CID | 19113428 |
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| Molecular Formula | C27H21N5O6 |
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| Molecular Weight | 511.49 g/mol |
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| Exact Mass | 511.15 |
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| IUPAC Name | 2-[(5E)-3-cyano-4-methyl-5-[[3-(4-nitrophenyl)-1-phenylpyrazol-4-yl]methylidene]-2,6-dioxo-1-pyridinyl]ethyl acetate |
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| SMILES | CC(=O)OCCN1C(=O)C(C#N)=C(C)/C(=C\c2cn(-c3ccccc3)nc2-c2ccc([N+](=O)[O-])cc2)C1=O |
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| InChI | InChI=1S/C27H21N5O6/c1-17-23(26(34)30(12-13-38-18(2)33)27(35)24(17)15-28)14-20-16-31(21-6-4-3-5-7-21)29-25(20)19-8-10-22(11-9-19)32(36)37/h3-11,14,16H,12-13H2,1-2H3/b23-14+ |
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| InChIKey | MIKFVUFMUFCSOW-OEAKJJBVSA-N |
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| XLogP | 3.60 |
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| TPSA | 148.43 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 9 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 38 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 511.49 |
| LogP ≤ 5 | 3.60 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 9 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'cyano_pyridone_C(11)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 2-[(5E)-3-cyano-4-methyl-5-[[3-(4-nitrophenyl)-1-phenylpyrazol-4-yl]methylidene]-2,6-dioxo-1-pyridinyl]ethyl acetate?
The IUPAC name of 2-[(5E)-3-cyano-4-methyl-5-[[3-(4-nitrophenyl)-1-phenylpyrazol-4-yl]methylidene]-2,6-dioxo-1-pyridinyl]ethyl acetate (CID 19113428) is 2-[(5E)-3-cyano-4-methyl-5-[[3-(4-nitrophenyl)-1-phenylpyrazol-4-yl]methylidene]-2,6-dioxo-1-pyridinyl]ethyl acetate.
What is the SMILES notation for 2-[(5E)-3-cyano-4-methyl-5-[[3-(4-nitrophenyl)-1-phenylpyrazol-4-yl]methylidene]-2,6-dioxo-1-pyridinyl]ethyl acetate?
The canonical SMILES for 2-[(5E)-3-cyano-4-methyl-5-[[3-(4-nitrophenyl)-1-phenylpyrazol-4-yl]methylidene]-2,6-dioxo-1-pyridinyl]ethyl acetate is CC(=O)OCCN1C(=O)C(C#N)=C(C)/C(=C\c2cn(-c3ccccc3)nc2-c2ccc([N+](=O)[O-])cc2)C1=O.
What is the InChIKey of 2-[(5E)-3-cyano-4-methyl-5-[[3-(4-nitrophenyl)-1-phenylpyrazol-4-yl]methylidene]-2,6-dioxo-1-pyridinyl]ethyl acetate?
The InChIKey is MIKFVUFMUFCSOW-OEAKJJBVSA-N. The full InChI is InChI=1S/C27H21N5O6/c1-17-23(26(34)30(12-13-38-18(2)33)27(35)24(17)15-28)14-20-16-31(21-6-4-3-5-7-21)29-25(20)19-8-10-22(11-9-19)32(36)37/h3-11,14,16H,12-13H2,1-2H3/b23-14+.
What are the key properties of 2-[(5E)-3-cyano-4-methyl-5-[[3-(4-nitrophenyl)-1-phenylpyrazol-4-yl]methylidene]-2,6-dioxo-1-pyridinyl]ethyl acetate?
2-[(5E)-3-cyano-4-methyl-5-[[3-(4-nitrophenyl)-1-phenylpyrazol-4-yl]methylidene]-2,6-dioxo-1-pyridinyl]ethyl acetate has a molecular weight of 511.49 g/mol, XLogP of 3.60, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5E)-3-cyano-4-methyl-5-[[3-(4-nitrophenyl)-1-phenylpyrazol-4-yl]methylidene]-2,6-dioxo-1-pyridinyl]ethyl acetate is sourced from PubChem (CID 19113428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).