About 2-[3-chloro-5-[[1-quinolin-5-yl-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]-2-pyridinyl]triazole-4-carboxylic acid
2-[3-chloro-5-[[1-quinolin-5-yl-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]-2-pyridinyl]triazole-4-carboxylic acid (PubChem CID 134609878) has the molecular formula C22H12ClF3N8O3
and a molecular weight of 528.84 g/mol. Its IUPAC name is 2-[3-chloro-5-[[1-quinolin-5-yl-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]-2-pyridinyl]triazole-4-carboxylic acid.
Molecular Properties
| Compound Name | 2-[3-chloro-5-[[1-quinolin-5-yl-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]-2-pyridinyl]triazole-4-carboxylic acid |
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| PubChem CID | 134609878 |
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| Molecular Formula | C22H12ClF3N8O3 |
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| Molecular Weight | 528.84 g/mol |
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| Exact Mass | 528.07 |
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| IUPAC Name | 2-[3-chloro-5-[[1-quinolin-5-yl-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]-2-pyridinyl]triazole-4-carboxylic acid |
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| SMILES | O=C(O)c1cnn(-c2ncc(NC(=O)c3cnn(-c4cccc5ncccc45)c3C(F)(F)F)cc2Cl)n1 |
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| InChI | InChI=1S/C22H12ClF3N8O3/c23-14-7-11(8-28-19(14)34-30-10-16(32-34)21(36)37)31-20(35)13-9-29-33(18(13)22(24,25)26)17-5-1-4-15-12(17)3-2-6-27-15/h1-10H,(H,31,35)(H,36,37) |
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| InChIKey | ADPPLYOWIRARLA-UHFFFAOYSA-N |
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| XLogP | 4.02 |
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| TPSA | 140.71 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 9 |
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| Rotatable Bonds | 5 |
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| Heavy Atoms | 37 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 528.84 |
| LogP ≤ 5 | 4.02 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 9 |
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Frequently Asked Questions
What is the IUPAC name of 2-[3-chloro-5-[[1-quinolin-5-yl-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]-2-pyridinyl]triazole-4-carboxylic acid?
The IUPAC name of 2-[3-chloro-5-[[1-quinolin-5-yl-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]-2-pyridinyl]triazole-4-carboxylic acid (CID 134609878) is 2-[3-chloro-5-[[1-quinolin-5-yl-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]-2-pyridinyl]triazole-4-carboxylic acid.
What is the SMILES notation for 2-[3-chloro-5-[[1-quinolin-5-yl-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]-2-pyridinyl]triazole-4-carboxylic acid?
The canonical SMILES for 2-[3-chloro-5-[[1-quinolin-5-yl-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]-2-pyridinyl]triazole-4-carboxylic acid is O=C(O)c1cnn(-c2ncc(NC(=O)c3cnn(-c4cccc5ncccc45)c3C(F)(F)F)cc2Cl)n1.
What is the InChIKey of 2-[3-chloro-5-[[1-quinolin-5-yl-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]-2-pyridinyl]triazole-4-carboxylic acid?
The InChIKey is ADPPLYOWIRARLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H12ClF3N8O3/c23-14-7-11(8-28-19(14)34-30-10-16(32-34)21(36)37)31-20(35)13-9-29-33(18(13)22(24,25)26)17-5-1-4-15-12(17)3-2-6-27-15/h1-10H,(H,31,35)(H,36,37).
What are the key properties of 2-[3-chloro-5-[[1-quinolin-5-yl-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]-2-pyridinyl]triazole-4-carboxylic acid?
2-[3-chloro-5-[[1-quinolin-5-yl-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]-2-pyridinyl]triazole-4-carboxylic acid has a molecular weight of 528.84 g/mol, XLogP of 4.02, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-chloro-5-[[1-quinolin-5-yl-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]-2-pyridinyl]triazole-4-carboxylic acid is sourced from PubChem (CID 134609878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).