About 4-[(4E)-3-methyl-5-oxo-4-[[5-(3-oxo-1H-2-benzofuran-5-yl)furan-2-yl]methylidene]pyrazol-1-yl]benzenesulfonic acid
4-[(4E)-3-methyl-5-oxo-4-[[5-(3-oxo-1H-2-benzofuran-5-yl)furan-2-yl]methylidene]pyrazol-1-yl]benzenesulfonic acid (PubChem CID 21215081) has the molecular formula C23H16N2O7S
and a molecular weight of 464.46 g/mol. Its IUPAC name is 4-[(4E)-3-methyl-5-oxo-4-[[5-(3-oxo-1H-2-benzofuran-5-yl)furan-2-yl]methylidene]pyrazol-1-yl]benzenesulfonic acid.
Molecular Properties
| Compound Name | 4-[(4E)-3-methyl-5-oxo-4-[[5-(3-oxo-1H-2-benzofuran-5-yl)furan-2-yl]methylidene]pyrazol-1-yl]benzenesulfonic acid |
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| PubChem CID | 21215081 |
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| Molecular Formula | C23H16N2O7S |
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| Molecular Weight | 464.46 g/mol |
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| Exact Mass | 464.07 |
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| IUPAC Name | 4-[(4E)-3-methyl-5-oxo-4-[[5-(3-oxo-1H-2-benzofuran-5-yl)furan-2-yl]methylidene]pyrazol-1-yl]benzenesulfonic acid |
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| SMILES | CC1=NN(c2ccc(S(=O)(=O)O)cc2)C(=O)/C1=C/c1ccc(-c2ccc3c(c2)C(=O)OC3)o1 |
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| InChI | InChI=1S/C23H16N2O7S/c1-13-19(22(26)25(24-13)16-4-7-18(8-5-16)33(28,29)30)11-17-6-9-21(32-17)14-2-3-15-12-31-23(27)20(15)10-14/h2-11H,12H2,1H3,(H,28,29,30)/b19-11+ |
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| InChIKey | FVGKUKIAOBQMRV-YBFXNURJSA-N |
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| XLogP | 3.67 |
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| TPSA | 126.48 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 4 |
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| Heavy Atoms | 33 |
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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 | 464.46 |
| LogP ≤ 5 | 3.67 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'ene_five_het_A(201)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 4-[(4E)-3-methyl-5-oxo-4-[[5-(3-oxo-1H-2-benzofuran-5-yl)furan-2-yl]methylidene]pyrazol-1-yl]benzenesulfonic acid?
The IUPAC name of 4-[(4E)-3-methyl-5-oxo-4-[[5-(3-oxo-1H-2-benzofuran-5-yl)furan-2-yl]methylidene]pyrazol-1-yl]benzenesulfonic acid (CID 21215081) is 4-[(4E)-3-methyl-5-oxo-4-[[5-(3-oxo-1H-2-benzofuran-5-yl)furan-2-yl]methylidene]pyrazol-1-yl]benzenesulfonic acid.
What is the SMILES notation for 4-[(4E)-3-methyl-5-oxo-4-[[5-(3-oxo-1H-2-benzofuran-5-yl)furan-2-yl]methylidene]pyrazol-1-yl]benzenesulfonic acid?
The canonical SMILES for 4-[(4E)-3-methyl-5-oxo-4-[[5-(3-oxo-1H-2-benzofuran-5-yl)furan-2-yl]methylidene]pyrazol-1-yl]benzenesulfonic acid is CC1=NN(c2ccc(S(=O)(=O)O)cc2)C(=O)/C1=C/c1ccc(-c2ccc3c(c2)C(=O)OC3)o1.
What is the InChIKey of 4-[(4E)-3-methyl-5-oxo-4-[[5-(3-oxo-1H-2-benzofuran-5-yl)furan-2-yl]methylidene]pyrazol-1-yl]benzenesulfonic acid?
The InChIKey is FVGKUKIAOBQMRV-YBFXNURJSA-N. The full InChI is InChI=1S/C23H16N2O7S/c1-13-19(22(26)25(24-13)16-4-7-18(8-5-16)33(28,29)30)11-17-6-9-21(32-17)14-2-3-15-12-31-23(27)20(15)10-14/h2-11H,12H2,1H3,(H,28,29,30)/b19-11+.
What are the key properties of 4-[(4E)-3-methyl-5-oxo-4-[[5-(3-oxo-1H-2-benzofuran-5-yl)furan-2-yl]methylidene]pyrazol-1-yl]benzenesulfonic acid?
4-[(4E)-3-methyl-5-oxo-4-[[5-(3-oxo-1H-2-benzofuran-5-yl)furan-2-yl]methylidene]pyrazol-1-yl]benzenesulfonic acid has a molecular weight of 464.46 g/mol, XLogP of 3.67, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4E)-3-methyl-5-oxo-4-[[5-(3-oxo-1H-2-benzofuran-5-yl)furan-2-yl]methylidene]pyrazol-1-yl]benzenesulfonic acid is sourced from PubChem (CID 21215081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).