About 4-[[1-(4-chlorobenzoyl)-3-methyl-5-oxo-4H-pyrazol-4-yl]diazenyl]-N-(4-methylpyrimidin-2-yl)benzenesulfonamide
4-[[1-(4-chlorobenzoyl)-3-methyl-5-oxo-4H-pyrazol-4-yl]diazenyl]-N-(4-methylpyrimidin-2-yl)benzenesulfonamide (PubChem CID 58302648) has the molecular formula C22H18ClN7O4S
and a molecular weight of 511.95 g/mol. Its IUPAC name is 4-[[1-(4-chlorobenzoyl)-3-methyl-5-oxo-4H-pyrazol-4-yl]diazenyl]-N-(4-methylpyrimidin-2-yl)benzenesulfonamide.
Molecular Properties
| Compound Name | 4-[[1-(4-chlorobenzoyl)-3-methyl-5-oxo-4H-pyrazol-4-yl]diazenyl]-N-(4-methylpyrimidin-2-yl)benzenesulfonamide |
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| PubChem CID | 58302648 |
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| Molecular Formula | C22H18ClN7O4S |
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| Molecular Weight | 511.95 g/mol |
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| Exact Mass | 511.08 |
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| IUPAC Name | 4-[[1-(4-chlorobenzoyl)-3-methyl-5-oxo-4H-pyrazol-4-yl]diazenyl]-N-(4-methylpyrimidin-2-yl)benzenesulfonamide |
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| SMILES | CC1=NN(C(=O)c2ccc(Cl)cc2)C(=O)C1/N=N/c1ccc(S(=O)(=O)Nc2nccc(C)n2)cc1 |
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| InChI | InChI=1S/C22H18ClN7O4S/c1-13-11-12-24-22(25-13)29-35(33,34)18-9-7-17(8-10-18)26-27-19-14(2)28-30(21(19)32)20(31)15-3-5-16(23)6-4-15/h3-12,19H,1-2H3,(H,24,25,29)/b27-26+ |
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| InChIKey | GRAQXWRSQQVNDF-CYYJNZCTSA-N |
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| XLogP | 3.75 |
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| TPSA | 146.41 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 9 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 35 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 511.95 |
| LogP ≤ 5 | 3.75 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 9 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 4-[[1-(4-chlorobenzoyl)-3-methyl-5-oxo-4H-pyrazol-4-yl]diazenyl]-N-(4-methylpyrimidin-2-yl)benzenesulfonamide?
The IUPAC name of 4-[[1-(4-chlorobenzoyl)-3-methyl-5-oxo-4H-pyrazol-4-yl]diazenyl]-N-(4-methylpyrimidin-2-yl)benzenesulfonamide (CID 58302648) is 4-[[1-(4-chlorobenzoyl)-3-methyl-5-oxo-4H-pyrazol-4-yl]diazenyl]-N-(4-methylpyrimidin-2-yl)benzenesulfonamide.
What is the SMILES notation for 4-[[1-(4-chlorobenzoyl)-3-methyl-5-oxo-4H-pyrazol-4-yl]diazenyl]-N-(4-methylpyrimidin-2-yl)benzenesulfonamide?
The canonical SMILES for 4-[[1-(4-chlorobenzoyl)-3-methyl-5-oxo-4H-pyrazol-4-yl]diazenyl]-N-(4-methylpyrimidin-2-yl)benzenesulfonamide is CC1=NN(C(=O)c2ccc(Cl)cc2)C(=O)C1/N=N/c1ccc(S(=O)(=O)Nc2nccc(C)n2)cc1.
What is the InChIKey of 4-[[1-(4-chlorobenzoyl)-3-methyl-5-oxo-4H-pyrazol-4-yl]diazenyl]-N-(4-methylpyrimidin-2-yl)benzenesulfonamide?
The InChIKey is GRAQXWRSQQVNDF-CYYJNZCTSA-N. The full InChI is InChI=1S/C22H18ClN7O4S/c1-13-11-12-24-22(25-13)29-35(33,34)18-9-7-17(8-10-18)26-27-19-14(2)28-30(21(19)32)20(31)15-3-5-16(23)6-4-15/h3-12,19H,1-2H3,(H,24,25,29)/b27-26+.
What are the key properties of 4-[[1-(4-chlorobenzoyl)-3-methyl-5-oxo-4H-pyrazol-4-yl]diazenyl]-N-(4-methylpyrimidin-2-yl)benzenesulfonamide?
4-[[1-(4-chlorobenzoyl)-3-methyl-5-oxo-4H-pyrazol-4-yl]diazenyl]-N-(4-methylpyrimidin-2-yl)benzenesulfonamide has a molecular weight of 511.95 g/mol, XLogP of 3.75, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-(4-chlorobenzoyl)-3-methyl-5-oxo-4H-pyrazol-4-yl]diazenyl]-N-(4-methylpyrimidin-2-yl)benzenesulfonamide is sourced from PubChem (CID 58302648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).