About butyl 5-[[1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]-2-(dimethylamino)-3-phenylimidazole-4-carboxylate
butyl 5-[[1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]-2-(dimethylamino)-3-phenylimidazole-4-carboxylate (PubChem CID 174574561) has the molecular formula C27H26ClF3N6O3
and a molecular weight of 574.99 g/mol. Its IUPAC name is butyl 5-[[1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]-2-(dimethylamino)-3-phenylimidazole-4-carboxylate.
Molecular Properties
| Compound Name | butyl 5-[[1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]-2-(dimethylamino)-3-phenylimidazole-4-carboxylate |
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| PubChem CID | 174574561 |
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| Molecular Formula | C27H26ClF3N6O3 |
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| Molecular Weight | 574.99 g/mol |
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| Exact Mass | 574.17 |
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| IUPAC Name | butyl 5-[[1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]-2-(dimethylamino)-3-phenylimidazole-4-carboxylate |
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| SMILES | CCCCOC(=O)c1c(NC(=O)c2cnn(-c3ccc(Cl)cc3)c2C(F)(F)F)nc(N(C)C)n1-c1ccccc1 |
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| InChI | InChI=1S/C27H26ClF3N6O3/c1-4-5-15-40-25(39)21-23(34-26(35(2)3)36(21)18-9-7-6-8-10-18)33-24(38)20-16-32-37(22(20)27(29,30)31)19-13-11-17(28)12-14-19/h6-14,16H,4-5,15H2,1-3H3,(H,33,38) |
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| InChIKey | DVLRPZAYGQPPER-UHFFFAOYSA-N |
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| XLogP | 6.01 |
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| TPSA | 94.28 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 9 |
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| Heavy Atoms | 40 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 574.99 |
| LogP ≤ 5 | 6.01 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of butyl 5-[[1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]-2-(dimethylamino)-3-phenylimidazole-4-carboxylate?
The IUPAC name of butyl 5-[[1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]-2-(dimethylamino)-3-phenylimidazole-4-carboxylate (CID 174574561) is butyl 5-[[1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]-2-(dimethylamino)-3-phenylimidazole-4-carboxylate.
What is the SMILES notation for butyl 5-[[1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]-2-(dimethylamino)-3-phenylimidazole-4-carboxylate?
The canonical SMILES for butyl 5-[[1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]-2-(dimethylamino)-3-phenylimidazole-4-carboxylate is CCCCOC(=O)c1c(NC(=O)c2cnn(-c3ccc(Cl)cc3)c2C(F)(F)F)nc(N(C)C)n1-c1ccccc1.
What is the InChIKey of butyl 5-[[1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]-2-(dimethylamino)-3-phenylimidazole-4-carboxylate?
The InChIKey is DVLRPZAYGQPPER-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26ClF3N6O3/c1-4-5-15-40-25(39)21-23(34-26(35(2)3)36(21)18-9-7-6-8-10-18)33-24(38)20-16-32-37(22(20)27(29,30)31)19-13-11-17(28)12-14-19/h6-14,16H,4-5,15H2,1-3H3,(H,33,38).
What are the key properties of butyl 5-[[1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]-2-(dimethylamino)-3-phenylimidazole-4-carboxylate?
butyl 5-[[1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]-2-(dimethylamino)-3-phenylimidazole-4-carboxylate has a molecular weight of 574.99 g/mol, XLogP of 6.01, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 5-[[1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]-2-(dimethylamino)-3-phenylimidazole-4-carboxylate is sourced from PubChem (CID 174574561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).