About N-[3-hydroxy-4-(methoxyamino)-1-(4-methoxyphenyl)-4-oxobutan-2-yl]-2-(3-phenylpyrazol-1-yl)pyridine-3-carboxamide
N-[3-hydroxy-4-(methoxyamino)-1-(4-methoxyphenyl)-4-oxobutan-2-yl]-2-(3-phenylpyrazol-1-yl)pyridine-3-carboxamide (PubChem CID 86654650) has the molecular formula C27H27N5O5
and a molecular weight of 501.54 g/mol. Its IUPAC name is N-[3-hydroxy-4-(methoxyamino)-1-(4-methoxyphenyl)-4-oxobutan-2-yl]-2-(3-phenylpyrazol-1-yl)pyridine-3-carboxamide.
Molecular Properties
| Compound Name | N-[3-hydroxy-4-(methoxyamino)-1-(4-methoxyphenyl)-4-oxobutan-2-yl]-2-(3-phenylpyrazol-1-yl)pyridine-3-carboxamide |
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| PubChem CID | 86654650 |
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| Molecular Formula | C27H27N5O5 |
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| Molecular Weight | 501.54 g/mol |
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| Exact Mass | 501.20 |
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| IUPAC Name | N-[3-hydroxy-4-(methoxyamino)-1-(4-methoxyphenyl)-4-oxobutan-2-yl]-2-(3-phenylpyrazol-1-yl)pyridine-3-carboxamide |
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| SMILES | CONC(=O)C(O)C(Cc1ccc(OC)cc1)NC(=O)c1cccnc1-n1ccc(-c2ccccc2)n1 |
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| InChI | InChI=1S/C27H27N5O5/c1-36-20-12-10-18(11-13-20)17-23(24(33)27(35)31-37-2)29-26(34)21-9-6-15-28-25(21)32-16-14-22(30-32)19-7-4-3-5-8-19/h3-16,23-24,33H,17H2,1-2H3,(H,29,34)(H,31,35) |
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| InChIKey | GFALBXHJQHXXFO-UHFFFAOYSA-N |
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| XLogP | 2.32 |
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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 | 10 |
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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 | 501.54 |
| LogP ≤ 5 | 2.32 |
| 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-[3-hydroxy-4-(methoxyamino)-1-(4-methoxyphenyl)-4-oxobutan-2-yl]-2-(3-phenylpyrazol-1-yl)pyridine-3-carboxamide?
The IUPAC name of N-[3-hydroxy-4-(methoxyamino)-1-(4-methoxyphenyl)-4-oxobutan-2-yl]-2-(3-phenylpyrazol-1-yl)pyridine-3-carboxamide (CID 86654650) is N-[3-hydroxy-4-(methoxyamino)-1-(4-methoxyphenyl)-4-oxobutan-2-yl]-2-(3-phenylpyrazol-1-yl)pyridine-3-carboxamide.
What is the SMILES notation for N-[3-hydroxy-4-(methoxyamino)-1-(4-methoxyphenyl)-4-oxobutan-2-yl]-2-(3-phenylpyrazol-1-yl)pyridine-3-carboxamide?
The canonical SMILES for N-[3-hydroxy-4-(methoxyamino)-1-(4-methoxyphenyl)-4-oxobutan-2-yl]-2-(3-phenylpyrazol-1-yl)pyridine-3-carboxamide is CONC(=O)C(O)C(Cc1ccc(OC)cc1)NC(=O)c1cccnc1-n1ccc(-c2ccccc2)n1.
What is the InChIKey of N-[3-hydroxy-4-(methoxyamino)-1-(4-methoxyphenyl)-4-oxobutan-2-yl]-2-(3-phenylpyrazol-1-yl)pyridine-3-carboxamide?
The InChIKey is GFALBXHJQHXXFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N5O5/c1-36-20-12-10-18(11-13-20)17-23(24(33)27(35)31-37-2)29-26(34)21-9-6-15-28-25(21)32-16-14-22(30-32)19-7-4-3-5-8-19/h3-16,23-24,33H,17H2,1-2H3,(H,29,34)(H,31,35).
What are the key properties of N-[3-hydroxy-4-(methoxyamino)-1-(4-methoxyphenyl)-4-oxobutan-2-yl]-2-(3-phenylpyrazol-1-yl)pyridine-3-carboxamide?
N-[3-hydroxy-4-(methoxyamino)-1-(4-methoxyphenyl)-4-oxobutan-2-yl]-2-(3-phenylpyrazol-1-yl)pyridine-3-carboxamide has a molecular weight of 501.54 g/mol, XLogP of 2.32, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-hydroxy-4-(methoxyamino)-1-(4-methoxyphenyl)-4-oxobutan-2-yl]-2-(3-phenylpyrazol-1-yl)pyridine-3-carboxamide is sourced from PubChem (CID 86654650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).