About 3-[C-ethyl-N-(1-propan-2-ylpyrazol-4-yl)carbonimidoyl]-2-hydroxy-N-[1-(trifluoromethyl)pyrazol-4-yl]-1H-indole-5-carboxamide
3-[C-ethyl-N-(1-propan-2-ylpyrazol-4-yl)carbonimidoyl]-2-hydroxy-N-[1-(trifluoromethyl)pyrazol-4-yl]-1H-indole-5-carboxamide (PubChem CID 170980356) has the molecular formula C22H22F3N7O2
and a molecular weight of 473.46 g/mol. Its IUPAC name is 3-[C-ethyl-N-(1-propan-2-ylpyrazol-4-yl)carbonimidoyl]-2-hydroxy-N-[1-(trifluoromethyl)pyrazol-4-yl]-1H-indole-5-carboxamide.
Molecular Properties
| Compound Name | 3-[C-ethyl-N-(1-propan-2-ylpyrazol-4-yl)carbonimidoyl]-2-hydroxy-N-[1-(trifluoromethyl)pyrazol-4-yl]-1H-indole-5-carboxamide |
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| PubChem CID | 170980356 |
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| Molecular Formula | C22H22F3N7O2 |
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| Molecular Weight | 473.46 g/mol |
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| Exact Mass | 473.18 |
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| IUPAC Name | 3-[C-ethyl-N-(1-propan-2-ylpyrazol-4-yl)carbonimidoyl]-2-hydroxy-N-[1-(trifluoromethyl)pyrazol-4-yl]-1H-indole-5-carboxamide |
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| SMILES | CC/C(=N\c1cnn(C(C)C)c1)c1c(O)[nH]c2ccc(C(=O)Nc3cnn(C(F)(F)F)c3)cc12 |
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| InChI | InChI=1S/C22H22F3N7O2/c1-4-17(28-14-8-26-31(10-14)12(2)3)19-16-7-13(5-6-18(16)30-21(19)34)20(33)29-15-9-27-32(11-15)22(23,24)25/h5-12,30,34H,4H2,1-3H3,(H,29,33)/b28-17+ |
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| InChIKey | LQZNJQVIVXGIJJ-OGLMXYFKSA-N |
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| XLogP | 5.11 |
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| TPSA | 113.12 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 34 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 473.46 |
| LogP ≤ 5 | 5.11 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'imine_1', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 3-[C-ethyl-N-(1-propan-2-ylpyrazol-4-yl)carbonimidoyl]-2-hydroxy-N-[1-(trifluoromethyl)pyrazol-4-yl]-1H-indole-5-carboxamide?
The IUPAC name of 3-[C-ethyl-N-(1-propan-2-ylpyrazol-4-yl)carbonimidoyl]-2-hydroxy-N-[1-(trifluoromethyl)pyrazol-4-yl]-1H-indole-5-carboxamide (CID 170980356) is 3-[C-ethyl-N-(1-propan-2-ylpyrazol-4-yl)carbonimidoyl]-2-hydroxy-N-[1-(trifluoromethyl)pyrazol-4-yl]-1H-indole-5-carboxamide.
What is the SMILES notation for 3-[C-ethyl-N-(1-propan-2-ylpyrazol-4-yl)carbonimidoyl]-2-hydroxy-N-[1-(trifluoromethyl)pyrazol-4-yl]-1H-indole-5-carboxamide?
The canonical SMILES for 3-[C-ethyl-N-(1-propan-2-ylpyrazol-4-yl)carbonimidoyl]-2-hydroxy-N-[1-(trifluoromethyl)pyrazol-4-yl]-1H-indole-5-carboxamide is CC/C(=N\c1cnn(C(C)C)c1)c1c(O)[nH]c2ccc(C(=O)Nc3cnn(C(F)(F)F)c3)cc12.
What is the InChIKey of 3-[C-ethyl-N-(1-propan-2-ylpyrazol-4-yl)carbonimidoyl]-2-hydroxy-N-[1-(trifluoromethyl)pyrazol-4-yl]-1H-indole-5-carboxamide?
The InChIKey is LQZNJQVIVXGIJJ-OGLMXYFKSA-N. The full InChI is InChI=1S/C22H22F3N7O2/c1-4-17(28-14-8-26-31(10-14)12(2)3)19-16-7-13(5-6-18(16)30-21(19)34)20(33)29-15-9-27-32(11-15)22(23,24)25/h5-12,30,34H,4H2,1-3H3,(H,29,33)/b28-17+.
What are the key properties of 3-[C-ethyl-N-(1-propan-2-ylpyrazol-4-yl)carbonimidoyl]-2-hydroxy-N-[1-(trifluoromethyl)pyrazol-4-yl]-1H-indole-5-carboxamide?
3-[C-ethyl-N-(1-propan-2-ylpyrazol-4-yl)carbonimidoyl]-2-hydroxy-N-[1-(trifluoromethyl)pyrazol-4-yl]-1H-indole-5-carboxamide has a molecular weight of 473.46 g/mol, XLogP of 5.11, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[C-ethyl-N-(1-propan-2-ylpyrazol-4-yl)carbonimidoyl]-2-hydroxy-N-[1-(trifluoromethyl)pyrazol-4-yl]-1H-indole-5-carboxamide is sourced from PubChem (CID 170980356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).