About 5-(4-chlorophenyl)-N-cyano-4-(2-oxopiperazin-1-yl)-N'-(2-phenylethyl)-3,4-dihydropyrazole-2-carboximidamide
5-(4-chlorophenyl)-N-cyano-4-(2-oxopiperazin-1-yl)-N'-(2-phenylethyl)-3,4-dihydropyrazole-2-carboximidamide (PubChem CID 87896222) has the molecular formula C23H24ClN7O
and a molecular weight of 449.95 g/mol. Its IUPAC name is 5-(4-chlorophenyl)-N-cyano-4-(2-oxopiperazin-1-yl)-N'-(2-phenylethyl)-3,4-dihydropyrazole-2-carboximidamide.
Molecular Properties
| Compound Name | 5-(4-chlorophenyl)-N-cyano-4-(2-oxopiperazin-1-yl)-N'-(2-phenylethyl)-3,4-dihydropyrazole-2-carboximidamide |
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| PubChem CID | 87896222 |
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| Molecular Formula | C23H24ClN7O |
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| Molecular Weight | 449.95 g/mol |
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| Exact Mass | 449.17 |
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| IUPAC Name | 5-(4-chlorophenyl)-N-cyano-4-(2-oxopiperazin-1-yl)-N'-(2-phenylethyl)-3,4-dihydropyrazole-2-carboximidamide |
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| SMILES | N#CN/C(=N\CCc1ccccc1)N1CC(N2CCNCC2=O)C(c2ccc(Cl)cc2)=N1 |
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| InChI | InChI=1S/C23H24ClN7O/c24-19-8-6-18(7-9-19)22-20(30-13-12-26-14-21(30)32)15-31(29-22)23(28-16-25)27-11-10-17-4-2-1-3-5-17/h1-9,20,26H,10-15H2,(H,27,28) |
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| InChIKey | IZBQFLKAZHTZES-UHFFFAOYSA-N |
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| XLogP | 1.83 |
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| TPSA | 96.12 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 5 |
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| Heavy Atoms | 32 |
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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 | 449.95 |
| LogP ≤ 5 | 1.83 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 5 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', '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 5-(4-chlorophenyl)-N-cyano-4-(2-oxopiperazin-1-yl)-N'-(2-phenylethyl)-3,4-dihydropyrazole-2-carboximidamide?
The IUPAC name of 5-(4-chlorophenyl)-N-cyano-4-(2-oxopiperazin-1-yl)-N'-(2-phenylethyl)-3,4-dihydropyrazole-2-carboximidamide (CID 87896222) is 5-(4-chlorophenyl)-N-cyano-4-(2-oxopiperazin-1-yl)-N'-(2-phenylethyl)-3,4-dihydropyrazole-2-carboximidamide.
What is the SMILES notation for 5-(4-chlorophenyl)-N-cyano-4-(2-oxopiperazin-1-yl)-N'-(2-phenylethyl)-3,4-dihydropyrazole-2-carboximidamide?
The canonical SMILES for 5-(4-chlorophenyl)-N-cyano-4-(2-oxopiperazin-1-yl)-N'-(2-phenylethyl)-3,4-dihydropyrazole-2-carboximidamide is N#CN/C(=N\CCc1ccccc1)N1CC(N2CCNCC2=O)C(c2ccc(Cl)cc2)=N1.
What is the InChIKey of 5-(4-chlorophenyl)-N-cyano-4-(2-oxopiperazin-1-yl)-N'-(2-phenylethyl)-3,4-dihydropyrazole-2-carboximidamide?
The InChIKey is IZBQFLKAZHTZES-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24ClN7O/c24-19-8-6-18(7-9-19)22-20(30-13-12-26-14-21(30)32)15-31(29-22)23(28-16-25)27-11-10-17-4-2-1-3-5-17/h1-9,20,26H,10-15H2,(H,27,28).
What are the key properties of 5-(4-chlorophenyl)-N-cyano-4-(2-oxopiperazin-1-yl)-N'-(2-phenylethyl)-3,4-dihydropyrazole-2-carboximidamide?
5-(4-chlorophenyl)-N-cyano-4-(2-oxopiperazin-1-yl)-N'-(2-phenylethyl)-3,4-dihydropyrazole-2-carboximidamide has a molecular weight of 449.95 g/mol, XLogP of 1.83, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-chlorophenyl)-N-cyano-4-(2-oxopiperazin-1-yl)-N'-(2-phenylethyl)-3,4-dihydropyrazole-2-carboximidamide is sourced from PubChem (CID 87896222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).