About 3-[1-ethyl-3-[3-[3-[hydroxy(phenyl)methyl]phenyl]-2-methylbutanoyl]-5-(trifluoromethyl)pyrazol-2-ium-2-yl]benzonitrile
3-[1-ethyl-3-[3-[3-[hydroxy(phenyl)methyl]phenyl]-2-methylbutanoyl]-5-(trifluoromethyl)pyrazol-2-ium-2-yl]benzonitrile (PubChem CID 123614315) has the molecular formula C31H29F3N3O2+
and a molecular weight of 532.59 g/mol. Its IUPAC name is 3-[1-ethyl-3-[3-[3-[hydroxy(phenyl)methyl]phenyl]-2-methylbutanoyl]-5-(trifluoromethyl)pyrazol-2-ium-2-yl]benzonitrile.
Molecular Properties
| Compound Name | 3-[1-ethyl-3-[3-[3-[hydroxy(phenyl)methyl]phenyl]-2-methylbutanoyl]-5-(trifluoromethyl)pyrazol-2-ium-2-yl]benzonitrile |
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| PubChem CID | 123614315 |
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| Molecular Formula | C31H29F3N3O2+ |
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| Molecular Weight | 532.59 g/mol |
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| Exact Mass | 532.22 |
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| IUPAC Name | 3-[1-ethyl-3-[3-[3-[hydroxy(phenyl)methyl]phenyl]-2-methylbutanoyl]-5-(trifluoromethyl)pyrazol-2-ium-2-yl]benzonitrile |
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| SMILES | CCn1c(C(F)(F)F)cc(C(=O)C(C)C(C)c2cccc(C(O)c3ccccc3)c2)[n+]1-c1cccc(C#N)c1 |
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| InChI | InChI=1S/C31H29F3N3O2/c1-4-36-28(31(32,33)34)18-27(37(36)26-15-8-10-22(16-26)19-35)29(38)21(3)20(2)24-13-9-14-25(17-24)30(39)23-11-6-5-7-12-23/h5-18,20-21,30,39H,4H2,1-3H3/q+1 |
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| InChIKey | UOSUGNQCQMGYOC-UHFFFAOYSA-N |
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| XLogP | 6.38 |
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| TPSA | 69.90 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 4 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 39 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 532.59 |
| LogP ≤ 5 | 6.38 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 4 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 3-[1-ethyl-3-[3-[3-[hydroxy(phenyl)methyl]phenyl]-2-methylbutanoyl]-5-(trifluoromethyl)pyrazol-2-ium-2-yl]benzonitrile?
The IUPAC name of 3-[1-ethyl-3-[3-[3-[hydroxy(phenyl)methyl]phenyl]-2-methylbutanoyl]-5-(trifluoromethyl)pyrazol-2-ium-2-yl]benzonitrile (CID 123614315) is 3-[1-ethyl-3-[3-[3-[hydroxy(phenyl)methyl]phenyl]-2-methylbutanoyl]-5-(trifluoromethyl)pyrazol-2-ium-2-yl]benzonitrile.
What is the SMILES notation for 3-[1-ethyl-3-[3-[3-[hydroxy(phenyl)methyl]phenyl]-2-methylbutanoyl]-5-(trifluoromethyl)pyrazol-2-ium-2-yl]benzonitrile?
The canonical SMILES for 3-[1-ethyl-3-[3-[3-[hydroxy(phenyl)methyl]phenyl]-2-methylbutanoyl]-5-(trifluoromethyl)pyrazol-2-ium-2-yl]benzonitrile is CCn1c(C(F)(F)F)cc(C(=O)C(C)C(C)c2cccc(C(O)c3ccccc3)c2)[n+]1-c1cccc(C#N)c1.
What is the InChIKey of 3-[1-ethyl-3-[3-[3-[hydroxy(phenyl)methyl]phenyl]-2-methylbutanoyl]-5-(trifluoromethyl)pyrazol-2-ium-2-yl]benzonitrile?
The InChIKey is UOSUGNQCQMGYOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29F3N3O2/c1-4-36-28(31(32,33)34)18-27(37(36)26-15-8-10-22(16-26)19-35)29(38)21(3)20(2)24-13-9-14-25(17-24)30(39)23-11-6-5-7-12-23/h5-18,20-21,30,39H,4H2,1-3H3/q+1.
What are the key properties of 3-[1-ethyl-3-[3-[3-[hydroxy(phenyl)methyl]phenyl]-2-methylbutanoyl]-5-(trifluoromethyl)pyrazol-2-ium-2-yl]benzonitrile?
3-[1-ethyl-3-[3-[3-[hydroxy(phenyl)methyl]phenyl]-2-methylbutanoyl]-5-(trifluoromethyl)pyrazol-2-ium-2-yl]benzonitrile has a molecular weight of 532.59 g/mol, XLogP of 6.38, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-ethyl-3-[3-[3-[hydroxy(phenyl)methyl]phenyl]-2-methylbutanoyl]-5-(trifluoromethyl)pyrazol-2-ium-2-yl]benzonitrile is sourced from PubChem (CID 123614315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).