About N-[4-(ethoxyamino)-3-hydroxy-1-(4-methoxyphenyl)-4-oxobutan-2-yl]-2-(3-phenylpyrazol-1-yl)pyridine-3-carboxamide
N-[4-(ethoxyamino)-3-hydroxy-1-(4-methoxyphenyl)-4-oxobutan-2-yl]-2-(3-phenylpyrazol-1-yl)pyridine-3-carboxamide (PubChem CID 87321820) has the molecular formula C28H29N5O5
and a molecular weight of 515.57 g/mol. Its IUPAC name is N-[4-(ethoxyamino)-3-hydroxy-1-(4-methoxyphenyl)-4-oxobutan-2-yl]-2-(3-phenylpyrazol-1-yl)pyridine-3-carboxamide.
Molecular Properties
| Compound Name | N-[4-(ethoxyamino)-3-hydroxy-1-(4-methoxyphenyl)-4-oxobutan-2-yl]-2-(3-phenylpyrazol-1-yl)pyridine-3-carboxamide |
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| PubChem CID | 87321820 |
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| Molecular Formula | C28H29N5O5 |
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| Molecular Weight | 515.57 g/mol |
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| Exact Mass | 515.22 |
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| IUPAC Name | N-[4-(ethoxyamino)-3-hydroxy-1-(4-methoxyphenyl)-4-oxobutan-2-yl]-2-(3-phenylpyrazol-1-yl)pyridine-3-carboxamide |
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| SMILES | CCONC(=O)C(O)C(Cc1ccc(OC)cc1)NC(=O)c1cccnc1-n1ccc(-c2ccccc2)n1 |
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| InChI | InChI=1S/C28H29N5O5/c1-3-38-32-28(36)25(34)24(18-19-11-13-21(37-2)14-12-19)30-27(35)22-10-7-16-29-26(22)33-17-15-23(31-33)20-8-5-4-6-9-20/h4-17,24-25,34H,3,18H2,1-2H3,(H,30,35)(H,32,36) |
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| InChIKey | BDZMZBYIBNLDNA-UHFFFAOYSA-N |
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| XLogP | 2.71 |
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| TPSA | 127.60 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 11 |
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| Heavy Atoms | 38 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 515.57 |
| LogP ≤ 5 | 2.71 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of N-[4-(ethoxyamino)-3-hydroxy-1-(4-methoxyphenyl)-4-oxobutan-2-yl]-2-(3-phenylpyrazol-1-yl)pyridine-3-carboxamide?
The IUPAC name of N-[4-(ethoxyamino)-3-hydroxy-1-(4-methoxyphenyl)-4-oxobutan-2-yl]-2-(3-phenylpyrazol-1-yl)pyridine-3-carboxamide (CID 87321820) is N-[4-(ethoxyamino)-3-hydroxy-1-(4-methoxyphenyl)-4-oxobutan-2-yl]-2-(3-phenylpyrazol-1-yl)pyridine-3-carboxamide.
What is the SMILES notation for N-[4-(ethoxyamino)-3-hydroxy-1-(4-methoxyphenyl)-4-oxobutan-2-yl]-2-(3-phenylpyrazol-1-yl)pyridine-3-carboxamide?
The canonical SMILES for N-[4-(ethoxyamino)-3-hydroxy-1-(4-methoxyphenyl)-4-oxobutan-2-yl]-2-(3-phenylpyrazol-1-yl)pyridine-3-carboxamide is CCONC(=O)C(O)C(Cc1ccc(OC)cc1)NC(=O)c1cccnc1-n1ccc(-c2ccccc2)n1.
What is the InChIKey of N-[4-(ethoxyamino)-3-hydroxy-1-(4-methoxyphenyl)-4-oxobutan-2-yl]-2-(3-phenylpyrazol-1-yl)pyridine-3-carboxamide?
The InChIKey is BDZMZBYIBNLDNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N5O5/c1-3-38-32-28(36)25(34)24(18-19-11-13-21(37-2)14-12-19)30-27(35)22-10-7-16-29-26(22)33-17-15-23(31-33)20-8-5-4-6-9-20/h4-17,24-25,34H,3,18H2,1-2H3,(H,30,35)(H,32,36).
What are the key properties of N-[4-(ethoxyamino)-3-hydroxy-1-(4-methoxyphenyl)-4-oxobutan-2-yl]-2-(3-phenylpyrazol-1-yl)pyridine-3-carboxamide?
N-[4-(ethoxyamino)-3-hydroxy-1-(4-methoxyphenyl)-4-oxobutan-2-yl]-2-(3-phenylpyrazol-1-yl)pyridine-3-carboxamide has a molecular weight of 515.57 g/mol, XLogP of 2.71, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(ethoxyamino)-3-hydroxy-1-(4-methoxyphenyl)-4-oxobutan-2-yl]-2-(3-phenylpyrazol-1-yl)pyridine-3-carboxamide is sourced from PubChem (CID 87321820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).