About [1-butyl-3-methyl-4-[2-methyl-3-(3-methylbut-2-en-2-yl)-4-nitrobenzoyl]pyrazol-5-yl] 2,2,2-trifluoroacetate
[1-butyl-3-methyl-4-[2-methyl-3-(3-methylbut-2-en-2-yl)-4-nitrobenzoyl]pyrazol-5-yl] 2,2,2-trifluoroacetate (PubChem CID 54370182) has the molecular formula C23H26F3N3O5
and a molecular weight of 481.47 g/mol. Its IUPAC name is [1-butyl-3-methyl-4-[2-methyl-3-(3-methylbut-2-en-2-yl)-4-nitrobenzoyl]pyrazol-5-yl] 2,2,2-trifluoroacetate.
Molecular Properties
| Compound Name | [1-butyl-3-methyl-4-[2-methyl-3-(3-methylbut-2-en-2-yl)-4-nitrobenzoyl]pyrazol-5-yl] 2,2,2-trifluoroacetate |
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| PubChem CID | 54370182 |
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| Molecular Formula | C23H26F3N3O5 |
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| Molecular Weight | 481.47 g/mol |
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| Exact Mass | 481.18 |
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| IUPAC Name | [1-butyl-3-methyl-4-[2-methyl-3-(3-methylbut-2-en-2-yl)-4-nitrobenzoyl]pyrazol-5-yl] 2,2,2-trifluoroacetate |
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| SMILES | CCCCn1nc(C)c(C(=O)c2ccc([N+](=O)[O-])c(C(C)=C(C)C)c2C)c1OC(=O)C(F)(F)F |
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| InChI | InChI=1S/C23H26F3N3O5/c1-7-8-11-28-21(34-22(31)23(24,25)26)19(15(6)27-28)20(30)16-9-10-17(29(32)33)18(14(16)5)13(4)12(2)3/h9-10H,7-8,11H2,1-6H3 |
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| InChIKey | USQDXJADAWFZOY-UHFFFAOYSA-N |
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| XLogP | 5.72 |
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| TPSA | 104.33 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 34 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
|---|
| MW ≤ 500 | 481.47 |
| LogP ≤ 5 | 5.72 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of [1-butyl-3-methyl-4-[2-methyl-3-(3-methylbut-2-en-2-yl)-4-nitrobenzoyl]pyrazol-5-yl] 2,2,2-trifluoroacetate?
The IUPAC name of [1-butyl-3-methyl-4-[2-methyl-3-(3-methylbut-2-en-2-yl)-4-nitrobenzoyl]pyrazol-5-yl] 2,2,2-trifluoroacetate (CID 54370182) is [1-butyl-3-methyl-4-[2-methyl-3-(3-methylbut-2-en-2-yl)-4-nitrobenzoyl]pyrazol-5-yl] 2,2,2-trifluoroacetate.
What is the SMILES notation for [1-butyl-3-methyl-4-[2-methyl-3-(3-methylbut-2-en-2-yl)-4-nitrobenzoyl]pyrazol-5-yl] 2,2,2-trifluoroacetate?
The canonical SMILES for [1-butyl-3-methyl-4-[2-methyl-3-(3-methylbut-2-en-2-yl)-4-nitrobenzoyl]pyrazol-5-yl] 2,2,2-trifluoroacetate is CCCCn1nc(C)c(C(=O)c2ccc([N+](=O)[O-])c(C(C)=C(C)C)c2C)c1OC(=O)C(F)(F)F.
What is the InChIKey of [1-butyl-3-methyl-4-[2-methyl-3-(3-methylbut-2-en-2-yl)-4-nitrobenzoyl]pyrazol-5-yl] 2,2,2-trifluoroacetate?
The InChIKey is USQDXJADAWFZOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26F3N3O5/c1-7-8-11-28-21(34-22(31)23(24,25)26)19(15(6)27-28)20(30)16-9-10-17(29(32)33)18(14(16)5)13(4)12(2)3/h9-10H,7-8,11H2,1-6H3.
What are the key properties of [1-butyl-3-methyl-4-[2-methyl-3-(3-methylbut-2-en-2-yl)-4-nitrobenzoyl]pyrazol-5-yl] 2,2,2-trifluoroacetate?
[1-butyl-3-methyl-4-[2-methyl-3-(3-methylbut-2-en-2-yl)-4-nitrobenzoyl]pyrazol-5-yl] 2,2,2-trifluoroacetate has a molecular weight of 481.47 g/mol, XLogP of 5.72, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-butyl-3-methyl-4-[2-methyl-3-(3-methylbut-2-en-2-yl)-4-nitrobenzoyl]pyrazol-5-yl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 54370182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).