About N-(4-chloro-2-isocyanophenyl)-5-[[4-(N,N-dimethylcarbamimidoyl)benzoyl]amino]-1-methylpyrazole-4-carboxamide
N-(4-chloro-2-isocyanophenyl)-5-[[4-(N,N-dimethylcarbamimidoyl)benzoyl]amino]-1-methylpyrazole-4-carboxamide (PubChem CID 18728002) has the molecular formula C22H20ClN7O2
and a molecular weight of 449.90 g/mol. Its IUPAC name is N-(4-chloro-2-isocyanophenyl)-5-[[4-(N,N-dimethylcarbamimidoyl)benzoyl]amino]-1-methylpyrazole-4-carboxamide.
Molecular Properties
| Compound Name | N-(4-chloro-2-isocyanophenyl)-5-[[4-(N,N-dimethylcarbamimidoyl)benzoyl]amino]-1-methylpyrazole-4-carboxamide |
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| PubChem CID | 18728002 |
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| Molecular Formula | C22H20ClN7O2 |
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| Molecular Weight | 449.90 g/mol |
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| Exact Mass | 449.14 |
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| IUPAC Name | N-(4-chloro-2-isocyanophenyl)-5-[[4-(N,N-dimethylcarbamimidoyl)benzoyl]amino]-1-methylpyrazole-4-carboxamide |
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| SMILES | [H]/N=C(/c1ccc(C(=O)Nc2c(C(=O)Nc3ccc(Cl)cc3[N+]#[C-])cnn2C)cc1)N(C)C |
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| InChI | InChI=1S/C22H20ClN7O2/c1-25-18-11-15(23)9-10-17(18)27-22(32)16-12-26-30(4)20(16)28-21(31)14-7-5-13(6-8-14)19(24)29(2)3/h5-12,24H,2-4H3,(H,27,32)(H,28,31)/b24-19- |
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| InChIKey | FFPVSFHITSVPHQ-CLCOLTQESA-N |
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| XLogP | 4.02 |
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| TPSA | 107.47 Ų |
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| H-Bond Donors | 3 |
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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 | 449.90 |
| LogP ≤ 5 | 4.02 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 5 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Carbo_cation/anion', '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 N-(4-chloro-2-isocyanophenyl)-5-[[4-(N,N-dimethylcarbamimidoyl)benzoyl]amino]-1-methylpyrazole-4-carboxamide?
The IUPAC name of N-(4-chloro-2-isocyanophenyl)-5-[[4-(N,N-dimethylcarbamimidoyl)benzoyl]amino]-1-methylpyrazole-4-carboxamide (CID 18728002) is N-(4-chloro-2-isocyanophenyl)-5-[[4-(N,N-dimethylcarbamimidoyl)benzoyl]amino]-1-methylpyrazole-4-carboxamide.
What is the SMILES notation for N-(4-chloro-2-isocyanophenyl)-5-[[4-(N,N-dimethylcarbamimidoyl)benzoyl]amino]-1-methylpyrazole-4-carboxamide?
The canonical SMILES for N-(4-chloro-2-isocyanophenyl)-5-[[4-(N,N-dimethylcarbamimidoyl)benzoyl]amino]-1-methylpyrazole-4-carboxamide is [H]/N=C(/c1ccc(C(=O)Nc2c(C(=O)Nc3ccc(Cl)cc3[N+]#[C-])cnn2C)cc1)N(C)C.
What is the InChIKey of N-(4-chloro-2-isocyanophenyl)-5-[[4-(N,N-dimethylcarbamimidoyl)benzoyl]amino]-1-methylpyrazole-4-carboxamide?
The InChIKey is FFPVSFHITSVPHQ-CLCOLTQESA-N. The full InChI is InChI=1S/C22H20ClN7O2/c1-25-18-11-15(23)9-10-17(18)27-22(32)16-12-26-30(4)20(16)28-21(31)14-7-5-13(6-8-14)19(24)29(2)3/h5-12,24H,2-4H3,(H,27,32)(H,28,31)/b24-19-.
What are the key properties of N-(4-chloro-2-isocyanophenyl)-5-[[4-(N,N-dimethylcarbamimidoyl)benzoyl]amino]-1-methylpyrazole-4-carboxamide?
N-(4-chloro-2-isocyanophenyl)-5-[[4-(N,N-dimethylcarbamimidoyl)benzoyl]amino]-1-methylpyrazole-4-carboxamide has a molecular weight of 449.90 g/mol, XLogP of 4.02, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chloro-2-isocyanophenyl)-5-[[4-(N,N-dimethylcarbamimidoyl)benzoyl]amino]-1-methylpyrazole-4-carboxamide is sourced from PubChem (CID 18728002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).