About N-[4-[(E)-N-[(4-chloro-1,3-dimethylpyrazole-5-carbonyl)amino]-C-methylcarbonimidoyl]phenyl]pyridine-4-carboxamide
N-[4-[(E)-N-[(4-chloro-1,3-dimethylpyrazole-5-carbonyl)amino]-C-methylcarbonimidoyl]phenyl]pyridine-4-carboxamide (PubChem CID 5431792) has the molecular formula C20H19ClN6O2
and a molecular weight of 410.87 g/mol. Its IUPAC name is N-[4-[(E)-N-[(4-chloro-1,3-dimethylpyrazole-5-carbonyl)amino]-C-methylcarbonimidoyl]phenyl]pyridine-4-carboxamide.
Molecular Properties
| Compound Name | N-[4-[(E)-N-[(4-chloro-1,3-dimethylpyrazole-5-carbonyl)amino]-C-methylcarbonimidoyl]phenyl]pyridine-4-carboxamide |
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| PubChem CID | 5431792 |
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| Molecular Formula | C20H19ClN6O2 |
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| Molecular Weight | 410.87 g/mol |
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| Exact Mass | 410.13 |
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| IUPAC Name | N-[4-[(E)-N-[(4-chloro-1,3-dimethylpyrazole-5-carbonyl)amino]-C-methylcarbonimidoyl]phenyl]pyridine-4-carboxamide |
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| SMILES | C/C(=N\NC(=O)c1c(Cl)c(C)nn1C)c1ccc(NC(=O)c2ccncc2)cc1 |
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| InChI | InChI=1S/C20H19ClN6O2/c1-12(24-25-20(29)18-17(21)13(2)26-27(18)3)14-4-6-16(7-5-14)23-19(28)15-8-10-22-11-9-15/h4-11H,1-3H3,(H,23,28)(H,25,29)/b24-12+ |
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| InChIKey | DZPXDYQJSRSRLF-WYMPLXKRSA-N |
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| XLogP | 3.18 |
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| TPSA | 101.27 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 5 |
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| Heavy Atoms | 29 |
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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 | 410.87 |
| LogP ≤ 5 | 3.18 |
| 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 N-[4-[(E)-N-[(4-chloro-1,3-dimethylpyrazole-5-carbonyl)amino]-C-methylcarbonimidoyl]phenyl]pyridine-4-carboxamide?
The IUPAC name of N-[4-[(E)-N-[(4-chloro-1,3-dimethylpyrazole-5-carbonyl)amino]-C-methylcarbonimidoyl]phenyl]pyridine-4-carboxamide (CID 5431792) is N-[4-[(E)-N-[(4-chloro-1,3-dimethylpyrazole-5-carbonyl)amino]-C-methylcarbonimidoyl]phenyl]pyridine-4-carboxamide.
What is the SMILES notation for N-[4-[(E)-N-[(4-chloro-1,3-dimethylpyrazole-5-carbonyl)amino]-C-methylcarbonimidoyl]phenyl]pyridine-4-carboxamide?
The canonical SMILES for N-[4-[(E)-N-[(4-chloro-1,3-dimethylpyrazole-5-carbonyl)amino]-C-methylcarbonimidoyl]phenyl]pyridine-4-carboxamide is C/C(=N\NC(=O)c1c(Cl)c(C)nn1C)c1ccc(NC(=O)c2ccncc2)cc1.
What is the InChIKey of N-[4-[(E)-N-[(4-chloro-1,3-dimethylpyrazole-5-carbonyl)amino]-C-methylcarbonimidoyl]phenyl]pyridine-4-carboxamide?
The InChIKey is DZPXDYQJSRSRLF-WYMPLXKRSA-N. The full InChI is InChI=1S/C20H19ClN6O2/c1-12(24-25-20(29)18-17(21)13(2)26-27(18)3)14-4-6-16(7-5-14)23-19(28)15-8-10-22-11-9-15/h4-11H,1-3H3,(H,23,28)(H,25,29)/b24-12+.
What are the key properties of N-[4-[(E)-N-[(4-chloro-1,3-dimethylpyrazole-5-carbonyl)amino]-C-methylcarbonimidoyl]phenyl]pyridine-4-carboxamide?
N-[4-[(E)-N-[(4-chloro-1,3-dimethylpyrazole-5-carbonyl)amino]-C-methylcarbonimidoyl]phenyl]pyridine-4-carboxamide has a molecular weight of 410.87 g/mol, XLogP of 3.18, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(E)-N-[(4-chloro-1,3-dimethylpyrazole-5-carbonyl)amino]-C-methylcarbonimidoyl]phenyl]pyridine-4-carboxamide is sourced from PubChem (CID 5431792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).