About (4Z)-4-[(4-hydroxy-3-methoxy-5-nitrophenyl)methylidene]-1-(3-methylphenyl)pyrazolidine-3,5-dione
(4Z)-4-[(4-hydroxy-3-methoxy-5-nitrophenyl)methylidene]-1-(3-methylphenyl)pyrazolidine-3,5-dione (PubChem CID 2176498) has the molecular formula C18H15N3O6
and a molecular weight of 369.33 g/mol. Its IUPAC name is (4Z)-4-[(4-hydroxy-3-methoxy-5-nitrophenyl)methylidene]-1-(3-methylphenyl)pyrazolidine-3,5-dione.
Molecular Properties
| Compound Name | (4Z)-4-[(4-hydroxy-3-methoxy-5-nitrophenyl)methylidene]-1-(3-methylphenyl)pyrazolidine-3,5-dione |
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| PubChem CID | 2176498 |
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| Molecular Formula | C18H15N3O6 |
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| Molecular Weight | 369.33 g/mol |
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| Exact Mass | 369.10 |
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| IUPAC Name | (4Z)-4-[(4-hydroxy-3-methoxy-5-nitrophenyl)methylidene]-1-(3-methylphenyl)pyrazolidine-3,5-dione |
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| SMILES | COc1cc(/C=C2/C(=O)NN(c3cccc(C)c3)C2=O)cc([N+](=O)[O-])c1O |
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| InChI | InChI=1S/C18H15N3O6/c1-10-4-3-5-12(6-10)20-18(24)13(17(23)19-20)7-11-8-14(21(25)26)16(22)15(9-11)27-2/h3-9,22H,1-2H3,(H,19,23)/b13-7- |
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| InChIKey | OVGKGOCKQDNRIG-QPEQYQDCSA-N |
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| XLogP | 2.08 |
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| TPSA | 122.01 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 4 |
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| Heavy Atoms | 27 |
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| Complexity | — |
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Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
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| MW ≤ 500 | 369.33 |
| LogP ≤ 5 | 2.08 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'ene_five_het_D(46)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of (4Z)-4-[(4-hydroxy-3-methoxy-5-nitrophenyl)methylidene]-1-(3-methylphenyl)pyrazolidine-3,5-dione?
The IUPAC name of (4Z)-4-[(4-hydroxy-3-methoxy-5-nitrophenyl)methylidene]-1-(3-methylphenyl)pyrazolidine-3,5-dione (CID 2176498) is (4Z)-4-[(4-hydroxy-3-methoxy-5-nitrophenyl)methylidene]-1-(3-methylphenyl)pyrazolidine-3,5-dione.
What is the SMILES notation for (4Z)-4-[(4-hydroxy-3-methoxy-5-nitrophenyl)methylidene]-1-(3-methylphenyl)pyrazolidine-3,5-dione?
The canonical SMILES for (4Z)-4-[(4-hydroxy-3-methoxy-5-nitrophenyl)methylidene]-1-(3-methylphenyl)pyrazolidine-3,5-dione is COc1cc(/C=C2/C(=O)NN(c3cccc(C)c3)C2=O)cc([N+](=O)[O-])c1O.
What is the InChIKey of (4Z)-4-[(4-hydroxy-3-methoxy-5-nitrophenyl)methylidene]-1-(3-methylphenyl)pyrazolidine-3,5-dione?
The InChIKey is OVGKGOCKQDNRIG-QPEQYQDCSA-N. The full InChI is InChI=1S/C18H15N3O6/c1-10-4-3-5-12(6-10)20-18(24)13(17(23)19-20)7-11-8-14(21(25)26)16(22)15(9-11)27-2/h3-9,22H,1-2H3,(H,19,23)/b13-7-.
What are the key properties of (4Z)-4-[(4-hydroxy-3-methoxy-5-nitrophenyl)methylidene]-1-(3-methylphenyl)pyrazolidine-3,5-dione?
(4Z)-4-[(4-hydroxy-3-methoxy-5-nitrophenyl)methylidene]-1-(3-methylphenyl)pyrazolidine-3,5-dione has a molecular weight of 369.33 g/mol, XLogP of 2.08, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-4-[(4-hydroxy-3-methoxy-5-nitrophenyl)methylidene]-1-(3-methylphenyl)pyrazolidine-3,5-dione is sourced from PubChem (CID 2176498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).