About [[2-(2-chlorophenyl)ethylamino]-[5-(4-chlorophenyl)-4-(2-oxopyrrolidin-1-yl)-3,4-dihydropyrazol-2-yl]methyl]cyanamide
[[2-(2-chlorophenyl)ethylamino]-[5-(4-chlorophenyl)-4-(2-oxopyrrolidin-1-yl)-3,4-dihydropyrazol-2-yl]methyl]cyanamide (PubChem CID 142988404) has the molecular formula C23H24Cl2N6O
and a molecular weight of 471.39 g/mol. Its IUPAC name is [[2-(2-chlorophenyl)ethylamino]-[5-(4-chlorophenyl)-4-(2-oxopyrrolidin-1-yl)-3,4-dihydropyrazol-2-yl]methyl]cyanamide.
Molecular Properties
| Compound Name | [[2-(2-chlorophenyl)ethylamino]-[5-(4-chlorophenyl)-4-(2-oxopyrrolidin-1-yl)-3,4-dihydropyrazol-2-yl]methyl]cyanamide |
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| PubChem CID | 142988404 |
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| Molecular Formula | C23H24Cl2N6O |
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| Molecular Weight | 471.39 g/mol |
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| Exact Mass | 470.14 |
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| IUPAC Name | [[2-(2-chlorophenyl)ethylamino]-[5-(4-chlorophenyl)-4-(2-oxopyrrolidin-1-yl)-3,4-dihydropyrazol-2-yl]methyl]cyanamide |
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| SMILES | N#CNC(NCCc1ccccc1Cl)N1CC(N2CCCC2=O)C(c2ccc(Cl)cc2)=N1 |
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| InChI | InChI=1S/C23H24Cl2N6O/c24-18-9-7-17(8-10-18)22-20(30-13-3-6-21(30)32)14-31(29-22)23(28-15-26)27-12-11-16-4-1-2-5-19(16)25/h1-2,4-5,7-10,20,23,27-28H,3,6,11-14H2 |
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| InChIKey | ZOQDZANKNFOVJV-UHFFFAOYSA-N |
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| XLogP | 3.19 |
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| TPSA | 83.76 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 8 |
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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 | 471.39 |
| LogP ≤ 5 | 3.19 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of [[2-(2-chlorophenyl)ethylamino]-[5-(4-chlorophenyl)-4-(2-oxopyrrolidin-1-yl)-3,4-dihydropyrazol-2-yl]methyl]cyanamide?
The IUPAC name of [[2-(2-chlorophenyl)ethylamino]-[5-(4-chlorophenyl)-4-(2-oxopyrrolidin-1-yl)-3,4-dihydropyrazol-2-yl]methyl]cyanamide (CID 142988404) is [[2-(2-chlorophenyl)ethylamino]-[5-(4-chlorophenyl)-4-(2-oxopyrrolidin-1-yl)-3,4-dihydropyrazol-2-yl]methyl]cyanamide.
What is the SMILES notation for [[2-(2-chlorophenyl)ethylamino]-[5-(4-chlorophenyl)-4-(2-oxopyrrolidin-1-yl)-3,4-dihydropyrazol-2-yl]methyl]cyanamide?
The canonical SMILES for [[2-(2-chlorophenyl)ethylamino]-[5-(4-chlorophenyl)-4-(2-oxopyrrolidin-1-yl)-3,4-dihydropyrazol-2-yl]methyl]cyanamide is N#CNC(NCCc1ccccc1Cl)N1CC(N2CCCC2=O)C(c2ccc(Cl)cc2)=N1.
What is the InChIKey of [[2-(2-chlorophenyl)ethylamino]-[5-(4-chlorophenyl)-4-(2-oxopyrrolidin-1-yl)-3,4-dihydropyrazol-2-yl]methyl]cyanamide?
The InChIKey is ZOQDZANKNFOVJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24Cl2N6O/c24-18-9-7-17(8-10-18)22-20(30-13-3-6-21(30)32)14-31(29-22)23(28-15-26)27-12-11-16-4-1-2-5-19(16)25/h1-2,4-5,7-10,20,23,27-28H,3,6,11-14H2.
What are the key properties of [[2-(2-chlorophenyl)ethylamino]-[5-(4-chlorophenyl)-4-(2-oxopyrrolidin-1-yl)-3,4-dihydropyrazol-2-yl]methyl]cyanamide?
[[2-(2-chlorophenyl)ethylamino]-[5-(4-chlorophenyl)-4-(2-oxopyrrolidin-1-yl)-3,4-dihydropyrazol-2-yl]methyl]cyanamide has a molecular weight of 471.39 g/mol, XLogP of 3.19, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [[2-(2-chlorophenyl)ethylamino]-[5-(4-chlorophenyl)-4-(2-oxopyrrolidin-1-yl)-3,4-dihydropyrazol-2-yl]methyl]cyanamide is sourced from PubChem (CID 142988404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).