About 2-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-N-[4-(2-morpholin-4-ylethoxy)naphthalen-1-yl]-2-oxoacetamide
2-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-N-[4-(2-morpholin-4-ylethoxy)naphthalen-1-yl]-2-oxoacetamide (PubChem CID 44588774) has the molecular formula C32H36N4O4
and a molecular weight of 540.66 g/mol. Its IUPAC name is 2-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-N-[4-(2-morpholin-4-ylethoxy)naphthalen-1-yl]-2-oxoacetamide.
Molecular Properties
| Compound Name | 2-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-N-[4-(2-morpholin-4-ylethoxy)naphthalen-1-yl]-2-oxoacetamide |
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| PubChem CID | 44588774 |
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| Molecular Formula | C32H36N4O4 |
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| Molecular Weight | 540.66 g/mol |
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| Exact Mass | 540.27 |
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| IUPAC Name | 2-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-N-[4-(2-morpholin-4-ylethoxy)naphthalen-1-yl]-2-oxoacetamide |
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| SMILES | Cc1ccc(-n2nc(C(C)(C)C)cc2C(=O)C(=O)Nc2ccc(OCCN3CCOCC3)c3ccccc23)cc1 |
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| InChI | InChI=1S/C32H36N4O4/c1-22-9-11-23(12-10-22)36-27(21-29(34-36)32(2,3)4)30(37)31(38)33-26-13-14-28(25-8-6-5-7-24(25)26)40-20-17-35-15-18-39-19-16-35/h5-14,21H,15-20H2,1-4H3,(H,33,38) |
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| InChIKey | VPFUNTJCSGLRSW-UHFFFAOYSA-N |
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| XLogP | 5.16 |
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| TPSA | 85.69 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 40 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 540.66 |
| LogP ≤ 5 | 5.16 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'diketo_group', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 2-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-N-[4-(2-morpholin-4-ylethoxy)naphthalen-1-yl]-2-oxoacetamide?
The IUPAC name of 2-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-N-[4-(2-morpholin-4-ylethoxy)naphthalen-1-yl]-2-oxoacetamide (CID 44588774) is 2-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-N-[4-(2-morpholin-4-ylethoxy)naphthalen-1-yl]-2-oxoacetamide.
What is the SMILES notation for 2-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-N-[4-(2-morpholin-4-ylethoxy)naphthalen-1-yl]-2-oxoacetamide?
The canonical SMILES for 2-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-N-[4-(2-morpholin-4-ylethoxy)naphthalen-1-yl]-2-oxoacetamide is Cc1ccc(-n2nc(C(C)(C)C)cc2C(=O)C(=O)Nc2ccc(OCCN3CCOCC3)c3ccccc23)cc1.
What is the InChIKey of 2-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-N-[4-(2-morpholin-4-ylethoxy)naphthalen-1-yl]-2-oxoacetamide?
The InChIKey is VPFUNTJCSGLRSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36N4O4/c1-22-9-11-23(12-10-22)36-27(21-29(34-36)32(2,3)4)30(37)31(38)33-26-13-14-28(25-8-6-5-7-24(25)26)40-20-17-35-15-18-39-19-16-35/h5-14,21H,15-20H2,1-4H3,(H,33,38).
What are the key properties of 2-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-N-[4-(2-morpholin-4-ylethoxy)naphthalen-1-yl]-2-oxoacetamide?
2-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-N-[4-(2-morpholin-4-ylethoxy)naphthalen-1-yl]-2-oxoacetamide has a molecular weight of 540.66 g/mol, XLogP of 5.16, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-N-[4-(2-morpholin-4-ylethoxy)naphthalen-1-yl]-2-oxoacetamide is sourced from PubChem (CID 44588774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).