About (4Z)-4-[[3-(7-methoxy-1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]methylidene]-2,5-diphenylpyrazol-3-one
(4Z)-4-[[3-(7-methoxy-1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]methylidene]-2,5-diphenylpyrazol-3-one (PubChem CID 6221278) has the molecular formula C34H24N4O3
and a molecular weight of 536.59 g/mol. Its IUPAC name is (4Z)-4-[[3-(7-methoxy-1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]methylidene]-2,5-diphenylpyrazol-3-one.
Molecular Properties
| Compound Name | (4Z)-4-[[3-(7-methoxy-1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]methylidene]-2,5-diphenylpyrazol-3-one |
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| PubChem CID | 6221278 |
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| Molecular Formula | C34H24N4O3 |
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| Molecular Weight | 536.59 g/mol |
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| Exact Mass | 536.18 |
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| IUPAC Name | (4Z)-4-[[3-(7-methoxy-1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]methylidene]-2,5-diphenylpyrazol-3-one |
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| SMILES | COc1cccc2cc(-c3nn(-c4ccccc4)cc3/C=C3\C(=O)N(c4ccccc4)N=C3c3ccccc3)oc12 |
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| InChI | InChI=1S/C34H24N4O3/c1-40-29-19-11-14-24-21-30(41-33(24)29)32-25(22-37(35-32)26-15-7-3-8-16-26)20-28-31(23-12-5-2-6-13-23)36-38(34(28)39)27-17-9-4-10-18-27/h2-22H,1H3/b28-20- |
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| InChIKey | MUFOIPOBBSKSCS-RRAHZORUSA-N |
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| XLogP | 7.13 |
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| TPSA | 72.86 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 41 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 536.59 |
| LogP ≤ 5 | 7.13 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'ene_five_het_A(201)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of (4Z)-4-[[3-(7-methoxy-1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]methylidene]-2,5-diphenylpyrazol-3-one?
The IUPAC name of (4Z)-4-[[3-(7-methoxy-1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]methylidene]-2,5-diphenylpyrazol-3-one (CID 6221278) is (4Z)-4-[[3-(7-methoxy-1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]methylidene]-2,5-diphenylpyrazol-3-one.
What is the SMILES notation for (4Z)-4-[[3-(7-methoxy-1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]methylidene]-2,5-diphenylpyrazol-3-one?
The canonical SMILES for (4Z)-4-[[3-(7-methoxy-1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]methylidene]-2,5-diphenylpyrazol-3-one is COc1cccc2cc(-c3nn(-c4ccccc4)cc3/C=C3\C(=O)N(c4ccccc4)N=C3c3ccccc3)oc12.
What is the InChIKey of (4Z)-4-[[3-(7-methoxy-1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]methylidene]-2,5-diphenylpyrazol-3-one?
The InChIKey is MUFOIPOBBSKSCS-RRAHZORUSA-N. The full InChI is InChI=1S/C34H24N4O3/c1-40-29-19-11-14-24-21-30(41-33(24)29)32-25(22-37(35-32)26-15-7-3-8-16-26)20-28-31(23-12-5-2-6-13-23)36-38(34(28)39)27-17-9-4-10-18-27/h2-22H,1H3/b28-20-.
What are the key properties of (4Z)-4-[[3-(7-methoxy-1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]methylidene]-2,5-diphenylpyrazol-3-one?
(4Z)-4-[[3-(7-methoxy-1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]methylidene]-2,5-diphenylpyrazol-3-one has a molecular weight of 536.59 g/mol, XLogP of 7.13, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-4-[[3-(7-methoxy-1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]methylidene]-2,5-diphenylpyrazol-3-one is sourced from PubChem (CID 6221278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).