About 5-[[2-chloro-5-[3-chloro-6-(methylamino)-2-pyridinyl]benzoyl]amino]-N-(2-hydroxyethyl)-1-phenylpyrazole-3-carboxamide
5-[[2-chloro-5-[3-chloro-6-(methylamino)-2-pyridinyl]benzoyl]amino]-N-(2-hydroxyethyl)-1-phenylpyrazole-3-carboxamide (PubChem CID 123799011) has the molecular formula C25H22Cl2N6O3
and a molecular weight of 525.40 g/mol. Its IUPAC name is 5-[[2-chloro-5-[3-chloro-6-(methylamino)-2-pyridinyl]benzoyl]amino]-N-(2-hydroxyethyl)-1-phenylpyrazole-3-carboxamide.
Molecular Properties
| Compound Name | 5-[[2-chloro-5-[3-chloro-6-(methylamino)-2-pyridinyl]benzoyl]amino]-N-(2-hydroxyethyl)-1-phenylpyrazole-3-carboxamide |
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| PubChem CID | 123799011 |
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| Molecular Formula | C25H22Cl2N6O3 |
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| Molecular Weight | 525.40 g/mol |
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| Exact Mass | 524.11 |
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| IUPAC Name | 5-[[2-chloro-5-[3-chloro-6-(methylamino)-2-pyridinyl]benzoyl]amino]-N-(2-hydroxyethyl)-1-phenylpyrazole-3-carboxamide |
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| SMILES | CNc1ccc(Cl)c(-c2ccc(Cl)c(C(=O)Nc3cc(C(=O)NCCO)nn3-c3ccccc3)c2)n1 |
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| InChI | InChI=1S/C25H22Cl2N6O3/c1-28-21-10-9-19(27)23(30-21)15-7-8-18(26)17(13-15)24(35)31-22-14-20(25(36)29-11-12-34)32-33(22)16-5-3-2-4-6-16/h2-10,13-14,34H,11-12H2,1H3,(H,28,30)(H,29,36)(H,31,35) |
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| InChIKey | DOQOKZHXQUQZDS-UHFFFAOYSA-N |
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| XLogP | 4.26 |
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| TPSA | 121.17 Ų |
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| H-Bond Donors | 4 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 36 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 525.40 |
| LogP ≤ 5 | 4.26 |
| H-Bond Donors ≤ 5 | 4 |
| H-Bond Acceptors ≤ 10 | 7 |
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Frequently Asked Questions
What is the IUPAC name of 5-[[2-chloro-5-[3-chloro-6-(methylamino)-2-pyridinyl]benzoyl]amino]-N-(2-hydroxyethyl)-1-phenylpyrazole-3-carboxamide?
The IUPAC name of 5-[[2-chloro-5-[3-chloro-6-(methylamino)-2-pyridinyl]benzoyl]amino]-N-(2-hydroxyethyl)-1-phenylpyrazole-3-carboxamide (CID 123799011) is 5-[[2-chloro-5-[3-chloro-6-(methylamino)-2-pyridinyl]benzoyl]amino]-N-(2-hydroxyethyl)-1-phenylpyrazole-3-carboxamide.
What is the SMILES notation for 5-[[2-chloro-5-[3-chloro-6-(methylamino)-2-pyridinyl]benzoyl]amino]-N-(2-hydroxyethyl)-1-phenylpyrazole-3-carboxamide?
The canonical SMILES for 5-[[2-chloro-5-[3-chloro-6-(methylamino)-2-pyridinyl]benzoyl]amino]-N-(2-hydroxyethyl)-1-phenylpyrazole-3-carboxamide is CNc1ccc(Cl)c(-c2ccc(Cl)c(C(=O)Nc3cc(C(=O)NCCO)nn3-c3ccccc3)c2)n1.
What is the InChIKey of 5-[[2-chloro-5-[3-chloro-6-(methylamino)-2-pyridinyl]benzoyl]amino]-N-(2-hydroxyethyl)-1-phenylpyrazole-3-carboxamide?
The InChIKey is DOQOKZHXQUQZDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22Cl2N6O3/c1-28-21-10-9-19(27)23(30-21)15-7-8-18(26)17(13-15)24(35)31-22-14-20(25(36)29-11-12-34)32-33(22)16-5-3-2-4-6-16/h2-10,13-14,34H,11-12H2,1H3,(H,28,30)(H,29,36)(H,31,35).
What are the key properties of 5-[[2-chloro-5-[3-chloro-6-(methylamino)-2-pyridinyl]benzoyl]amino]-N-(2-hydroxyethyl)-1-phenylpyrazole-3-carboxamide?
5-[[2-chloro-5-[3-chloro-6-(methylamino)-2-pyridinyl]benzoyl]amino]-N-(2-hydroxyethyl)-1-phenylpyrazole-3-carboxamide has a molecular weight of 525.40 g/mol, XLogP of 4.26, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-chloro-5-[3-chloro-6-(methylamino)-2-pyridinyl]benzoyl]amino]-N-(2-hydroxyethyl)-1-phenylpyrazole-3-carboxamide is sourced from PubChem (CID 123799011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).