About 5-amino-3-[1-cyano-2-[4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]ethenyl]-1-phenylpyrazole-4-carbonitrile
5-amino-3-[1-cyano-2-[4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]ethenyl]-1-phenylpyrazole-4-carbonitrile (PubChem CID 69470563) has the molecular formula C26H15F3N6O3
and a molecular weight of 516.44 g/mol. Its IUPAC name is 5-amino-3-[1-cyano-2-[4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]ethenyl]-1-phenylpyrazole-4-carbonitrile.
Molecular Properties
| Compound Name | 5-amino-3-[1-cyano-2-[4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]ethenyl]-1-phenylpyrazole-4-carbonitrile |
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| PubChem CID | 69470563 |
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| Molecular Formula | C26H15F3N6O3 |
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| Molecular Weight | 516.44 g/mol |
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| Exact Mass | 516.12 |
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| IUPAC Name | 5-amino-3-[1-cyano-2-[4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]ethenyl]-1-phenylpyrazole-4-carbonitrile |
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| SMILES | N#CC(=Cc1ccc(Oc2ccc(C(F)(F)F)cc2[N+](=O)[O-])cc1)c1nn(-c2ccccc2)c(N)c1C#N |
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| InChI | InChI=1S/C26H15F3N6O3/c27-26(28,29)18-8-11-23(22(13-18)35(36)37)38-20-9-6-16(7-10-20)12-17(14-30)24-21(15-31)25(32)34(33-24)19-4-2-1-3-5-19/h1-13H,32H2 |
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| InChIKey | KIBVYTADDUTMRO-UHFFFAOYSA-N |
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| XLogP | 6.11 |
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| TPSA | 143.79 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 38 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 516.44 |
| LogP ≤ 5 | 6.11 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'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 5-amino-3-[1-cyano-2-[4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]ethenyl]-1-phenylpyrazole-4-carbonitrile?
The IUPAC name of 5-amino-3-[1-cyano-2-[4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]ethenyl]-1-phenylpyrazole-4-carbonitrile (CID 69470563) is 5-amino-3-[1-cyano-2-[4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]ethenyl]-1-phenylpyrazole-4-carbonitrile.
What is the SMILES notation for 5-amino-3-[1-cyano-2-[4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]ethenyl]-1-phenylpyrazole-4-carbonitrile?
The canonical SMILES for 5-amino-3-[1-cyano-2-[4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]ethenyl]-1-phenylpyrazole-4-carbonitrile is N#CC(=Cc1ccc(Oc2ccc(C(F)(F)F)cc2[N+](=O)[O-])cc1)c1nn(-c2ccccc2)c(N)c1C#N.
What is the InChIKey of 5-amino-3-[1-cyano-2-[4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]ethenyl]-1-phenylpyrazole-4-carbonitrile?
The InChIKey is KIBVYTADDUTMRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H15F3N6O3/c27-26(28,29)18-8-11-23(22(13-18)35(36)37)38-20-9-6-16(7-10-20)12-17(14-30)24-21(15-31)25(32)34(33-24)19-4-2-1-3-5-19/h1-13H,32H2.
What are the key properties of 5-amino-3-[1-cyano-2-[4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]ethenyl]-1-phenylpyrazole-4-carbonitrile?
5-amino-3-[1-cyano-2-[4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]ethenyl]-1-phenylpyrazole-4-carbonitrile has a molecular weight of 516.44 g/mol, XLogP of 6.11, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-3-[1-cyano-2-[4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]ethenyl]-1-phenylpyrazole-4-carbonitrile is sourced from PubChem (CID 69470563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).