About 4-chloro-N-[(E)-1-[3-[[2-(4-chlorophenoxy)acetyl]amino]phenyl]ethylideneamino]-1,3-dimethylpyrazole-5-carboxamide
4-chloro-N-[(E)-1-[3-[[2-(4-chlorophenoxy)acetyl]amino]phenyl]ethylideneamino]-1,3-dimethylpyrazole-5-carboxamide (PubChem CID 5434402) has the molecular formula C22H21Cl2N5O3
and a molecular weight of 474.35 g/mol. Its IUPAC name is 4-chloro-N-[(E)-1-[3-[[2-(4-chlorophenoxy)acetyl]amino]phenyl]ethylideneamino]-1,3-dimethylpyrazole-5-carboxamide.
Molecular Properties
| Compound Name | 4-chloro-N-[(E)-1-[3-[[2-(4-chlorophenoxy)acetyl]amino]phenyl]ethylideneamino]-1,3-dimethylpyrazole-5-carboxamide |
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| PubChem CID | 5434402 |
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| Molecular Formula | C22H21Cl2N5O3 |
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| Molecular Weight | 474.35 g/mol |
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| Exact Mass | 473.10 |
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| IUPAC Name | 4-chloro-N-[(E)-1-[3-[[2-(4-chlorophenoxy)acetyl]amino]phenyl]ethylideneamino]-1,3-dimethylpyrazole-5-carboxamide |
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| SMILES | C/C(=N\NC(=O)c1c(Cl)c(C)nn1C)c1cccc(NC(=O)COc2ccc(Cl)cc2)c1 |
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| InChI | InChI=1S/C22H21Cl2N5O3/c1-13(26-27-22(31)21-20(24)14(2)28-29(21)3)15-5-4-6-17(11-15)25-19(30)12-32-18-9-7-16(23)8-10-18/h4-11H,12H2,1-3H3,(H,25,30)(H,27,31)/b26-13+ |
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| InChIKey | CKLNWOMKWVWFPZ-LGJNPRDNSA-N |
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| XLogP | 4.21 |
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| TPSA | 97.61 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 7 |
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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 | 474.35 |
| LogP ≤ 5 | 4.21 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 4-chloro-N-[(E)-1-[3-[[2-(4-chlorophenoxy)acetyl]amino]phenyl]ethylideneamino]-1,3-dimethylpyrazole-5-carboxamide?
The IUPAC name of 4-chloro-N-[(E)-1-[3-[[2-(4-chlorophenoxy)acetyl]amino]phenyl]ethylideneamino]-1,3-dimethylpyrazole-5-carboxamide (CID 5434402) is 4-chloro-N-[(E)-1-[3-[[2-(4-chlorophenoxy)acetyl]amino]phenyl]ethylideneamino]-1,3-dimethylpyrazole-5-carboxamide.
What is the SMILES notation for 4-chloro-N-[(E)-1-[3-[[2-(4-chlorophenoxy)acetyl]amino]phenyl]ethylideneamino]-1,3-dimethylpyrazole-5-carboxamide?
The canonical SMILES for 4-chloro-N-[(E)-1-[3-[[2-(4-chlorophenoxy)acetyl]amino]phenyl]ethylideneamino]-1,3-dimethylpyrazole-5-carboxamide is C/C(=N\NC(=O)c1c(Cl)c(C)nn1C)c1cccc(NC(=O)COc2ccc(Cl)cc2)c1.
What is the InChIKey of 4-chloro-N-[(E)-1-[3-[[2-(4-chlorophenoxy)acetyl]amino]phenyl]ethylideneamino]-1,3-dimethylpyrazole-5-carboxamide?
The InChIKey is CKLNWOMKWVWFPZ-LGJNPRDNSA-N. The full InChI is InChI=1S/C22H21Cl2N5O3/c1-13(26-27-22(31)21-20(24)14(2)28-29(21)3)15-5-4-6-17(11-15)25-19(30)12-32-18-9-7-16(23)8-10-18/h4-11H,12H2,1-3H3,(H,25,30)(H,27,31)/b26-13+.
What are the key properties of 4-chloro-N-[(E)-1-[3-[[2-(4-chlorophenoxy)acetyl]amino]phenyl]ethylideneamino]-1,3-dimethylpyrazole-5-carboxamide?
4-chloro-N-[(E)-1-[3-[[2-(4-chlorophenoxy)acetyl]amino]phenyl]ethylideneamino]-1,3-dimethylpyrazole-5-carboxamide has a molecular weight of 474.35 g/mol, XLogP of 4.21, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[(E)-1-[3-[[2-(4-chlorophenoxy)acetyl]amino]phenyl]ethylideneamino]-1,3-dimethylpyrazole-5-carboxamide is sourced from PubChem (CID 5434402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).