About 6-[5-(3-butoxyphenyl)-3-(trifluoromethyl)pyrazol-1-yl]-2-[2-(dimethylamino)ethyl]benzo[de]isoquinoline-1,3-dione
6-[5-(3-butoxyphenyl)-3-(trifluoromethyl)pyrazol-1-yl]-2-[2-(dimethylamino)ethyl]benzo[de]isoquinoline-1,3-dione (PubChem CID 171358174) has the molecular formula C30H29F3N4O3
and a molecular weight of 550.58 g/mol. Its IUPAC name is 6-[5-(3-butoxyphenyl)-3-(trifluoromethyl)pyrazol-1-yl]-2-[2-(dimethylamino)ethyl]benzo[de]isoquinoline-1,3-dione.
Molecular Properties
| Compound Name | 6-[5-(3-butoxyphenyl)-3-(trifluoromethyl)pyrazol-1-yl]-2-[2-(dimethylamino)ethyl]benzo[de]isoquinoline-1,3-dione |
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| PubChem CID | 171358174 |
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| Molecular Formula | C30H29F3N4O3 |
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| Molecular Weight | 550.58 g/mol |
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| Exact Mass | 550.22 |
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| IUPAC Name | 6-[5-(3-butoxyphenyl)-3-(trifluoromethyl)pyrazol-1-yl]-2-[2-(dimethylamino)ethyl]benzo[de]isoquinoline-1,3-dione |
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| SMILES | CCCCOc1cccc(-c2cc(C(F)(F)F)nn2-c2ccc3c4c(cccc24)C(=O)N(CCN(C)C)C3=O)c1 |
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| InChI | InChI=1S/C30H29F3N4O3/c1-4-5-16-40-20-9-6-8-19(17-20)25-18-26(30(31,32)33)34-37(25)24-13-12-23-27-21(24)10-7-11-22(27)28(38)36(29(23)39)15-14-35(2)3/h6-13,17-18H,4-5,14-16H2,1-3H3 |
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| InChIKey | OZNQMXPXIOEMIY-UHFFFAOYSA-N |
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| XLogP | 6.05 |
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| TPSA | 67.67 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 9 |
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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 | 550.58 |
| LogP ≤ 5 | 6.05 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 6-[5-(3-butoxyphenyl)-3-(trifluoromethyl)pyrazol-1-yl]-2-[2-(dimethylamino)ethyl]benzo[de]isoquinoline-1,3-dione?
The IUPAC name of 6-[5-(3-butoxyphenyl)-3-(trifluoromethyl)pyrazol-1-yl]-2-[2-(dimethylamino)ethyl]benzo[de]isoquinoline-1,3-dione (CID 171358174) is 6-[5-(3-butoxyphenyl)-3-(trifluoromethyl)pyrazol-1-yl]-2-[2-(dimethylamino)ethyl]benzo[de]isoquinoline-1,3-dione.
What is the SMILES notation for 6-[5-(3-butoxyphenyl)-3-(trifluoromethyl)pyrazol-1-yl]-2-[2-(dimethylamino)ethyl]benzo[de]isoquinoline-1,3-dione?
The canonical SMILES for 6-[5-(3-butoxyphenyl)-3-(trifluoromethyl)pyrazol-1-yl]-2-[2-(dimethylamino)ethyl]benzo[de]isoquinoline-1,3-dione is CCCCOc1cccc(-c2cc(C(F)(F)F)nn2-c2ccc3c4c(cccc24)C(=O)N(CCN(C)C)C3=O)c1.
What is the InChIKey of 6-[5-(3-butoxyphenyl)-3-(trifluoromethyl)pyrazol-1-yl]-2-[2-(dimethylamino)ethyl]benzo[de]isoquinoline-1,3-dione?
The InChIKey is OZNQMXPXIOEMIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29F3N4O3/c1-4-5-16-40-20-9-6-8-19(17-20)25-18-26(30(31,32)33)34-37(25)24-13-12-23-27-21(24)10-7-11-22(27)28(38)36(29(23)39)15-14-35(2)3/h6-13,17-18H,4-5,14-16H2,1-3H3.
What are the key properties of 6-[5-(3-butoxyphenyl)-3-(trifluoromethyl)pyrazol-1-yl]-2-[2-(dimethylamino)ethyl]benzo[de]isoquinoline-1,3-dione?
6-[5-(3-butoxyphenyl)-3-(trifluoromethyl)pyrazol-1-yl]-2-[2-(dimethylamino)ethyl]benzo[de]isoquinoline-1,3-dione has a molecular weight of 550.58 g/mol, XLogP of 6.05, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[5-(3-butoxyphenyl)-3-(trifluoromethyl)pyrazol-1-yl]-2-[2-(dimethylamino)ethyl]benzo[de]isoquinoline-1,3-dione is sourced from PubChem (CID 171358174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).