About 5-(4-chlorophenyl)-N-(dimethylsulfamoyl)-N'-(1-methylpiperidin-4-yl)-4-phenyl-3,4-dihydropyrazole-2-carboximidamide
5-(4-chlorophenyl)-N-(dimethylsulfamoyl)-N'-(1-methylpiperidin-4-yl)-4-phenyl-3,4-dihydropyrazole-2-carboximidamide (PubChem CID 22267368) has the molecular formula C24H31ClN6O2S
and a molecular weight of 503.07 g/mol. Its IUPAC name is 5-(4-chlorophenyl)-N-(dimethylsulfamoyl)-N'-(1-methylpiperidin-4-yl)-4-phenyl-3,4-dihydropyrazole-2-carboximidamide.
Molecular Properties
| Compound Name | 5-(4-chlorophenyl)-N-(dimethylsulfamoyl)-N'-(1-methylpiperidin-4-yl)-4-phenyl-3,4-dihydropyrazole-2-carboximidamide |
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| PubChem CID | 22267368 |
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| Molecular Formula | C24H31ClN6O2S |
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| Molecular Weight | 503.07 g/mol |
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| Exact Mass | 502.19 |
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| IUPAC Name | 5-(4-chlorophenyl)-N-(dimethylsulfamoyl)-N'-(1-methylpiperidin-4-yl)-4-phenyl-3,4-dihydropyrazole-2-carboximidamide |
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| SMILES | CN1CCC(/N=C(\NS(=O)(=O)N(C)C)N2CC(c3ccccc3)C(c3ccc(Cl)cc3)=N2)CC1 |
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| InChI | InChI=1S/C24H31ClN6O2S/c1-29(2)34(32,33)28-24(26-21-13-15-30(3)16-14-21)31-17-22(18-7-5-4-6-8-18)23(27-31)19-9-11-20(25)12-10-19/h4-12,21-22H,13-17H2,1-3H3,(H,26,28) |
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| InChIKey | LIUQEWVGSQLYDJ-UHFFFAOYSA-N |
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| XLogP | 2.99 |
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| TPSA | 80.61 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 5 |
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| Heavy Atoms | 34 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 503.07 |
| LogP ≤ 5 | 2.99 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 5 |
Computed Properties (RDKit)
| Structural Alerts | {'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 5-(4-chlorophenyl)-N-(dimethylsulfamoyl)-N'-(1-methylpiperidin-4-yl)-4-phenyl-3,4-dihydropyrazole-2-carboximidamide?
The IUPAC name of 5-(4-chlorophenyl)-N-(dimethylsulfamoyl)-N'-(1-methylpiperidin-4-yl)-4-phenyl-3,4-dihydropyrazole-2-carboximidamide (CID 22267368) is 5-(4-chlorophenyl)-N-(dimethylsulfamoyl)-N'-(1-methylpiperidin-4-yl)-4-phenyl-3,4-dihydropyrazole-2-carboximidamide.
What is the SMILES notation for 5-(4-chlorophenyl)-N-(dimethylsulfamoyl)-N'-(1-methylpiperidin-4-yl)-4-phenyl-3,4-dihydropyrazole-2-carboximidamide?
The canonical SMILES for 5-(4-chlorophenyl)-N-(dimethylsulfamoyl)-N'-(1-methylpiperidin-4-yl)-4-phenyl-3,4-dihydropyrazole-2-carboximidamide is CN1CCC(/N=C(\NS(=O)(=O)N(C)C)N2CC(c3ccccc3)C(c3ccc(Cl)cc3)=N2)CC1.
What is the InChIKey of 5-(4-chlorophenyl)-N-(dimethylsulfamoyl)-N'-(1-methylpiperidin-4-yl)-4-phenyl-3,4-dihydropyrazole-2-carboximidamide?
The InChIKey is LIUQEWVGSQLYDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31ClN6O2S/c1-29(2)34(32,33)28-24(26-21-13-15-30(3)16-14-21)31-17-22(18-7-5-4-6-8-18)23(27-31)19-9-11-20(25)12-10-19/h4-12,21-22H,13-17H2,1-3H3,(H,26,28).
What are the key properties of 5-(4-chlorophenyl)-N-(dimethylsulfamoyl)-N'-(1-methylpiperidin-4-yl)-4-phenyl-3,4-dihydropyrazole-2-carboximidamide?
5-(4-chlorophenyl)-N-(dimethylsulfamoyl)-N'-(1-methylpiperidin-4-yl)-4-phenyl-3,4-dihydropyrazole-2-carboximidamide has a molecular weight of 503.07 g/mol, XLogP of 2.99, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-chlorophenyl)-N-(dimethylsulfamoyl)-N'-(1-methylpiperidin-4-yl)-4-phenyl-3,4-dihydropyrazole-2-carboximidamide is sourced from PubChem (CID 22267368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).