About 5-methyl-2-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]-4-[[2-(trifluoromethyl)phenyl]diazenyl]-1H-pyrazol-3-one
5-methyl-2-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]-4-[[2-(trifluoromethyl)phenyl]diazenyl]-1H-pyrazol-3-one (PubChem CID 3888486) has the molecular formula C20H13F3N6O3S
and a molecular weight of 474.42 g/mol. Its IUPAC name is 5-methyl-2-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]-4-[[2-(trifluoromethyl)phenyl]diazenyl]-1H-pyrazol-3-one.
Molecular Properties
| Compound Name | 5-methyl-2-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]-4-[[2-(trifluoromethyl)phenyl]diazenyl]-1H-pyrazol-3-one |
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| PubChem CID | 3888486 |
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| Molecular Formula | C20H13F3N6O3S |
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| Molecular Weight | 474.42 g/mol |
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| Exact Mass | 474.07 |
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| IUPAC Name | 5-methyl-2-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]-4-[[2-(trifluoromethyl)phenyl]diazenyl]-1H-pyrazol-3-one |
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| SMILES | Cc1[nH]n(-c2nc(-c3cccc([N+](=O)[O-])c3)cs2)c(=O)c1/N=N/c1ccccc1C(F)(F)F |
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| InChI | InChI=1S/C20H13F3N6O3S/c1-11-17(26-25-15-8-3-2-7-14(15)20(21,22)23)18(30)28(27-11)19-24-16(10-33-19)12-5-4-6-13(9-12)29(31)32/h2-10,27H,1H3/b26-25+ |
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| InChIKey | YRTFBAVATXHENP-OCEACIFDSA-N |
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| XLogP | 5.94 |
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| TPSA | 118.54 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 5 |
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| Heavy Atoms | 33 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 474.42 |
| LogP ≤ 5 | 5.94 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_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-methyl-2-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]-4-[[2-(trifluoromethyl)phenyl]diazenyl]-1H-pyrazol-3-one?
The IUPAC name of 5-methyl-2-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]-4-[[2-(trifluoromethyl)phenyl]diazenyl]-1H-pyrazol-3-one (CID 3888486) is 5-methyl-2-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]-4-[[2-(trifluoromethyl)phenyl]diazenyl]-1H-pyrazol-3-one.
What is the SMILES notation for 5-methyl-2-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]-4-[[2-(trifluoromethyl)phenyl]diazenyl]-1H-pyrazol-3-one?
The canonical SMILES for 5-methyl-2-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]-4-[[2-(trifluoromethyl)phenyl]diazenyl]-1H-pyrazol-3-one is Cc1[nH]n(-c2nc(-c3cccc([N+](=O)[O-])c3)cs2)c(=O)c1/N=N/c1ccccc1C(F)(F)F.
What is the InChIKey of 5-methyl-2-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]-4-[[2-(trifluoromethyl)phenyl]diazenyl]-1H-pyrazol-3-one?
The InChIKey is YRTFBAVATXHENP-OCEACIFDSA-N. The full InChI is InChI=1S/C20H13F3N6O3S/c1-11-17(26-25-15-8-3-2-7-14(15)20(21,22)23)18(30)28(27-11)19-24-16(10-33-19)12-5-4-6-13(9-12)29(31)32/h2-10,27H,1H3/b26-25+.
What are the key properties of 5-methyl-2-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]-4-[[2-(trifluoromethyl)phenyl]diazenyl]-1H-pyrazol-3-one?
5-methyl-2-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]-4-[[2-(trifluoromethyl)phenyl]diazenyl]-1H-pyrazol-3-one has a molecular weight of 474.42 g/mol, XLogP of 5.94, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-2-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]-4-[[2-(trifluoromethyl)phenyl]diazenyl]-1H-pyrazol-3-one is sourced from PubChem (CID 3888486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).