About 2-[(1-benzylpyrazol-4-yl)methyl]-3-morpholin-4-yl-N-(3-naphthalen-2-ylprop-2-enylsulfonyl)-3-oxopropanamide
2-[(1-benzylpyrazol-4-yl)methyl]-3-morpholin-4-yl-N-(3-naphthalen-2-ylprop-2-enylsulfonyl)-3-oxopropanamide (PubChem CID 174614340) has the molecular formula C31H32N4O5S
and a molecular weight of 572.69 g/mol. Its IUPAC name is 2-[(1-benzylpyrazol-4-yl)methyl]-3-morpholin-4-yl-N-(3-naphthalen-2-ylprop-2-enylsulfonyl)-3-oxopropanamide.
Molecular Properties
| Compound Name | 2-[(1-benzylpyrazol-4-yl)methyl]-3-morpholin-4-yl-N-(3-naphthalen-2-ylprop-2-enylsulfonyl)-3-oxopropanamide |
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| PubChem CID | 174614340 |
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| Molecular Formula | C31H32N4O5S |
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| Molecular Weight | 572.69 g/mol |
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| Exact Mass | 572.21 |
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| IUPAC Name | 2-[(1-benzylpyrazol-4-yl)methyl]-3-morpholin-4-yl-N-(3-naphthalen-2-ylprop-2-enylsulfonyl)-3-oxopropanamide |
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| SMILES | O=C(NS(=O)(=O)CC=Cc1ccc2ccccc2c1)C(Cc1cnn(Cc2ccccc2)c1)C(=O)N1CCOCC1 |
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| InChI | InChI=1S/C31H32N4O5S/c36-30(33-41(38,39)18-6-9-24-12-13-27-10-4-5-11-28(27)19-24)29(31(37)34-14-16-40-17-15-34)20-26-21-32-35(23-26)22-25-7-2-1-3-8-25/h1-13,19,21,23,29H,14-18,20,22H2,(H,33,36) |
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| InChIKey | RWKWLKNKFOOASC-UHFFFAOYSA-N |
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| XLogP | 3.26 |
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| TPSA | 110.60 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 10 |
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| Heavy Atoms | 41 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 572.69 |
| LogP ≤ 5 | 3.26 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 2-[(1-benzylpyrazol-4-yl)methyl]-3-morpholin-4-yl-N-(3-naphthalen-2-ylprop-2-enylsulfonyl)-3-oxopropanamide?
The IUPAC name of 2-[(1-benzylpyrazol-4-yl)methyl]-3-morpholin-4-yl-N-(3-naphthalen-2-ylprop-2-enylsulfonyl)-3-oxopropanamide (CID 174614340) is 2-[(1-benzylpyrazol-4-yl)methyl]-3-morpholin-4-yl-N-(3-naphthalen-2-ylprop-2-enylsulfonyl)-3-oxopropanamide.
What is the SMILES notation for 2-[(1-benzylpyrazol-4-yl)methyl]-3-morpholin-4-yl-N-(3-naphthalen-2-ylprop-2-enylsulfonyl)-3-oxopropanamide?
The canonical SMILES for 2-[(1-benzylpyrazol-4-yl)methyl]-3-morpholin-4-yl-N-(3-naphthalen-2-ylprop-2-enylsulfonyl)-3-oxopropanamide is O=C(NS(=O)(=O)CC=Cc1ccc2ccccc2c1)C(Cc1cnn(Cc2ccccc2)c1)C(=O)N1CCOCC1.
What is the InChIKey of 2-[(1-benzylpyrazol-4-yl)methyl]-3-morpholin-4-yl-N-(3-naphthalen-2-ylprop-2-enylsulfonyl)-3-oxopropanamide?
The InChIKey is RWKWLKNKFOOASC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32N4O5S/c36-30(33-41(38,39)18-6-9-24-12-13-27-10-4-5-11-28(27)19-24)29(31(37)34-14-16-40-17-15-34)20-26-21-32-35(23-26)22-25-7-2-1-3-8-25/h1-13,19,21,23,29H,14-18,20,22H2,(H,33,36).
What are the key properties of 2-[(1-benzylpyrazol-4-yl)methyl]-3-morpholin-4-yl-N-(3-naphthalen-2-ylprop-2-enylsulfonyl)-3-oxopropanamide?
2-[(1-benzylpyrazol-4-yl)methyl]-3-morpholin-4-yl-N-(3-naphthalen-2-ylprop-2-enylsulfonyl)-3-oxopropanamide has a molecular weight of 572.69 g/mol, XLogP of 3.26, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-benzylpyrazol-4-yl)methyl]-3-morpholin-4-yl-N-(3-naphthalen-2-ylprop-2-enylsulfonyl)-3-oxopropanamide is sourced from PubChem (CID 174614340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).