About [(4-acetylpiperazin-1-yl)-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)pyrazol-3-yl]methylidene]cyanamide
[(4-acetylpiperazin-1-yl)-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)pyrazol-3-yl]methylidene]cyanamide (PubChem CID 118470441) has the molecular formula C23H19Cl3N6O
and a molecular weight of 501.81 g/mol. Its IUPAC name is [(4-acetylpiperazin-1-yl)-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)pyrazol-3-yl]methylidene]cyanamide.
Molecular Properties
| Compound Name | [(4-acetylpiperazin-1-yl)-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)pyrazol-3-yl]methylidene]cyanamide |
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| PubChem CID | 118470441 |
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| Molecular Formula | C23H19Cl3N6O |
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| Molecular Weight | 501.81 g/mol |
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| Exact Mass | 500.07 |
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| IUPAC Name | [(4-acetylpiperazin-1-yl)-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)pyrazol-3-yl]methylidene]cyanamide |
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| SMILES | CC(=O)N1CCN(/C(=N\C#N)c2cc(-c3ccc(Cl)cc3)n(-c3ccc(Cl)cc3Cl)n2)CC1 |
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| InChI | InChI=1S/C23H19Cl3N6O/c1-15(33)30-8-10-31(11-9-30)23(28-14-27)20-13-22(16-2-4-17(24)5-3-16)32(29-20)21-7-6-18(25)12-19(21)26/h2-7,12-13H,8-11H2,1H3/b28-23- |
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| InChIKey | MXWRRXXMUKPEGQ-NFFVHWSESA-N |
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| XLogP | 4.89 |
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| TPSA | 77.52 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 3 |
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| Heavy Atoms | 33 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 501.81 |
| LogP ≤ 5 | 4.89 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 5 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of [(4-acetylpiperazin-1-yl)-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)pyrazol-3-yl]methylidene]cyanamide?
The IUPAC name of [(4-acetylpiperazin-1-yl)-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)pyrazol-3-yl]methylidene]cyanamide (CID 118470441) is [(4-acetylpiperazin-1-yl)-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)pyrazol-3-yl]methylidene]cyanamide.
What is the SMILES notation for [(4-acetylpiperazin-1-yl)-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)pyrazol-3-yl]methylidene]cyanamide?
The canonical SMILES for [(4-acetylpiperazin-1-yl)-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)pyrazol-3-yl]methylidene]cyanamide is CC(=O)N1CCN(/C(=N\C#N)c2cc(-c3ccc(Cl)cc3)n(-c3ccc(Cl)cc3Cl)n2)CC1.
What is the InChIKey of [(4-acetylpiperazin-1-yl)-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)pyrazol-3-yl]methylidene]cyanamide?
The InChIKey is MXWRRXXMUKPEGQ-NFFVHWSESA-N. The full InChI is InChI=1S/C23H19Cl3N6O/c1-15(33)30-8-10-31(11-9-30)23(28-14-27)20-13-22(16-2-4-17(24)5-3-16)32(29-20)21-7-6-18(25)12-19(21)26/h2-7,12-13H,8-11H2,1H3/b28-23-.
What are the key properties of [(4-acetylpiperazin-1-yl)-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)pyrazol-3-yl]methylidene]cyanamide?
[(4-acetylpiperazin-1-yl)-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)pyrazol-3-yl]methylidene]cyanamide has a molecular weight of 501.81 g/mol, XLogP of 4.89, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(4-acetylpiperazin-1-yl)-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)pyrazol-3-yl]methylidene]cyanamide is sourced from PubChem (CID 118470441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).