About (2Z)-5-bromo-2-[[1-(4-nitrophenyl)-3-phenylpyrazol-4-yl]methylidene]-1-benzofuran-3-one
(2Z)-5-bromo-2-[[1-(4-nitrophenyl)-3-phenylpyrazol-4-yl]methylidene]-1-benzofuran-3-one (PubChem CID 18823691) has the molecular formula C24H14BrN3O4
and a molecular weight of 488.30 g/mol. Its IUPAC name is (2Z)-5-bromo-2-[[1-(4-nitrophenyl)-3-phenylpyrazol-4-yl]methylidene]-1-benzofuran-3-one.
Molecular Properties
| Compound Name | (2Z)-5-bromo-2-[[1-(4-nitrophenyl)-3-phenylpyrazol-4-yl]methylidene]-1-benzofuran-3-one |
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| PubChem CID | 18823691 |
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| Molecular Formula | C24H14BrN3O4 |
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| Molecular Weight | 488.30 g/mol |
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| Exact Mass | 487.02 |
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| IUPAC Name | (2Z)-5-bromo-2-[[1-(4-nitrophenyl)-3-phenylpyrazol-4-yl]methylidene]-1-benzofuran-3-one |
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| SMILES | O=C1/C(=C/c2cn(-c3ccc([N+](=O)[O-])cc3)nc2-c2ccccc2)Oc2ccc(Br)cc21 |
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| InChI | InChI=1S/C24H14BrN3O4/c25-17-6-11-21-20(13-17)24(29)22(32-21)12-16-14-27(18-7-9-19(10-8-18)28(30)31)26-23(16)15-4-2-1-3-5-15/h1-14H/b22-12- |
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| InChIKey | XVDJIOAOUZYLBG-UUYOSTAYSA-N |
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| XLogP | 5.83 |
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| TPSA | 87.26 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 4 |
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| Heavy Atoms | 32 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 488.30 |
| LogP ≤ 5 | 5.83 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Michael_acceptor_1', '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 (2Z)-5-bromo-2-[[1-(4-nitrophenyl)-3-phenylpyrazol-4-yl]methylidene]-1-benzofuran-3-one?
The IUPAC name of (2Z)-5-bromo-2-[[1-(4-nitrophenyl)-3-phenylpyrazol-4-yl]methylidene]-1-benzofuran-3-one (CID 18823691) is (2Z)-5-bromo-2-[[1-(4-nitrophenyl)-3-phenylpyrazol-4-yl]methylidene]-1-benzofuran-3-one.
What is the SMILES notation for (2Z)-5-bromo-2-[[1-(4-nitrophenyl)-3-phenylpyrazol-4-yl]methylidene]-1-benzofuran-3-one?
The canonical SMILES for (2Z)-5-bromo-2-[[1-(4-nitrophenyl)-3-phenylpyrazol-4-yl]methylidene]-1-benzofuran-3-one is O=C1/C(=C/c2cn(-c3ccc([N+](=O)[O-])cc3)nc2-c2ccccc2)Oc2ccc(Br)cc21.
What is the InChIKey of (2Z)-5-bromo-2-[[1-(4-nitrophenyl)-3-phenylpyrazol-4-yl]methylidene]-1-benzofuran-3-one?
The InChIKey is XVDJIOAOUZYLBG-UUYOSTAYSA-N. The full InChI is InChI=1S/C24H14BrN3O4/c25-17-6-11-21-20(13-17)24(29)22(32-21)12-16-14-27(18-7-9-19(10-8-18)28(30)31)26-23(16)15-4-2-1-3-5-15/h1-14H/b22-12-.
What are the key properties of (2Z)-5-bromo-2-[[1-(4-nitrophenyl)-3-phenylpyrazol-4-yl]methylidene]-1-benzofuran-3-one?
(2Z)-5-bromo-2-[[1-(4-nitrophenyl)-3-phenylpyrazol-4-yl]methylidene]-1-benzofuran-3-one has a molecular weight of 488.30 g/mol, XLogP of 5.83, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-5-bromo-2-[[1-(4-nitrophenyl)-3-phenylpyrazol-4-yl]methylidene]-1-benzofuran-3-one is sourced from PubChem (CID 18823691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).