About 1-[(E)-3-acetamido-3-methylbut-1-enyl]-5-(2-methylpropoxy)-N-(3-prop-2-enyl-2-bicyclo[2.2.1]heptanyl)pyrazole-4-carboxamide
1-[(E)-3-acetamido-3-methylbut-1-enyl]-5-(2-methylpropoxy)-N-(3-prop-2-enyl-2-bicyclo[2.2.1]heptanyl)pyrazole-4-carboxamide (PubChem CID 25168408) has the molecular formula C25H38N4O3
and a molecular weight of 442.60 g/mol. Its IUPAC name is 1-[(E)-3-acetamido-3-methylbut-1-enyl]-5-(2-methylpropoxy)-N-(3-prop-2-enyl-2-bicyclo[2.2.1]heptanyl)pyrazole-4-carboxamide.
Molecular Properties
| Compound Name | 1-[(E)-3-acetamido-3-methylbut-1-enyl]-5-(2-methylpropoxy)-N-(3-prop-2-enyl-2-bicyclo[2.2.1]heptanyl)pyrazole-4-carboxamide |
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| PubChem CID | 25168408 |
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| Molecular Formula | C25H38N4O3 |
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| Molecular Weight | 442.60 g/mol |
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| Exact Mass | 442.29 |
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| IUPAC Name | 1-[(E)-3-acetamido-3-methylbut-1-enyl]-5-(2-methylpropoxy)-N-(3-prop-2-enyl-2-bicyclo[2.2.1]heptanyl)pyrazole-4-carboxamide |
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| SMILES | C=CCC1C2CCC(C2)C1NC(=O)c1cnn(/C=C/C(C)(C)NC(C)=O)c1OCC(C)C |
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| InChI | InChI=1S/C25H38N4O3/c1-7-8-20-18-9-10-19(13-18)22(20)27-23(31)21-14-26-29(24(21)32-15-16(2)3)12-11-25(5,6)28-17(4)30/h7,11-12,14,16,18-20,22H,1,8-10,13,15H2,2-6H3,(H,27,31)(H,28,30)/b12-11+ |
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| InChIKey | OUCCPWYYFFNFPB-VAWYXSNFSA-N |
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| XLogP | 4.02 |
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| TPSA | 85.25 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 10 |
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| Heavy Atoms | 32 |
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| Complexity | — |
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Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
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| MW ≤ 500 | 442.60 |
| LogP ≤ 5 | 4.02 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 5 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'isolated_alkene', 'substructure': 'N/A'} |
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Analyze 1-[(E)-3-acetamido-3-methylbut-1-enyl]-5-(2-methylpropoxy)-N-(3-prop-2-enyl-2-bicyclo[2.2.1]heptanyl)pyrazole-4-carboxamide with MolForge
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Frequently Asked Questions
What is the IUPAC name of 1-[(E)-3-acetamido-3-methylbut-1-enyl]-5-(2-methylpropoxy)-N-(3-prop-2-enyl-2-bicyclo[2.2.1]heptanyl)pyrazole-4-carboxamide?
The IUPAC name of 1-[(E)-3-acetamido-3-methylbut-1-enyl]-5-(2-methylpropoxy)-N-(3-prop-2-enyl-2-bicyclo[2.2.1]heptanyl)pyrazole-4-carboxamide (CID 25168408) is 1-[(E)-3-acetamido-3-methylbut-1-enyl]-5-(2-methylpropoxy)-N-(3-prop-2-enyl-2-bicyclo[2.2.1]heptanyl)pyrazole-4-carboxamide.
What is the SMILES notation for 1-[(E)-3-acetamido-3-methylbut-1-enyl]-5-(2-methylpropoxy)-N-(3-prop-2-enyl-2-bicyclo[2.2.1]heptanyl)pyrazole-4-carboxamide?
The canonical SMILES for 1-[(E)-3-acetamido-3-methylbut-1-enyl]-5-(2-methylpropoxy)-N-(3-prop-2-enyl-2-bicyclo[2.2.1]heptanyl)pyrazole-4-carboxamide is C=CCC1C2CCC(C2)C1NC(=O)c1cnn(/C=C/C(C)(C)NC(C)=O)c1OCC(C)C.
What is the InChIKey of 1-[(E)-3-acetamido-3-methylbut-1-enyl]-5-(2-methylpropoxy)-N-(3-prop-2-enyl-2-bicyclo[2.2.1]heptanyl)pyrazole-4-carboxamide?
The InChIKey is OUCCPWYYFFNFPB-VAWYXSNFSA-N. The full InChI is InChI=1S/C25H38N4O3/c1-7-8-20-18-9-10-19(13-18)22(20)27-23(31)21-14-26-29(24(21)32-15-16(2)3)12-11-25(5,6)28-17(4)30/h7,11-12,14,16,18-20,22H,1,8-10,13,15H2,2-6H3,(H,27,31)(H,28,30)/b12-11+.
What are the key properties of 1-[(E)-3-acetamido-3-methylbut-1-enyl]-5-(2-methylpropoxy)-N-(3-prop-2-enyl-2-bicyclo[2.2.1]heptanyl)pyrazole-4-carboxamide?
1-[(E)-3-acetamido-3-methylbut-1-enyl]-5-(2-methylpropoxy)-N-(3-prop-2-enyl-2-bicyclo[2.2.1]heptanyl)pyrazole-4-carboxamide has a molecular weight of 442.60 g/mol, XLogP of 4.02, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-3-acetamido-3-methylbut-1-enyl]-5-(2-methylpropoxy)-N-(3-prop-2-enyl-2-bicyclo[2.2.1]heptanyl)pyrazole-4-carboxamide is sourced from PubChem (CID 25168408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).