About N-[3-[3-[1-[4-hydroxy-1-methyl-5-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]ethylideneamino]-2-sulfanylidenepropyl]phenyl]acetamide
N-[3-[3-[1-[4-hydroxy-1-methyl-5-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]ethylideneamino]-2-sulfanylidenepropyl]phenyl]acetamide (PubChem CID 58209821) has the molecular formula C24H23F3N4O2S
and a molecular weight of 488.54 g/mol. Its IUPAC name is N-[3-[3-[1-[4-hydroxy-1-methyl-5-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]ethylideneamino]-2-sulfanylidenepropyl]phenyl]acetamide.
Molecular Properties
| Compound Name | N-[3-[3-[1-[4-hydroxy-1-methyl-5-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]ethylideneamino]-2-sulfanylidenepropyl]phenyl]acetamide |
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| PubChem CID | 58209821 |
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| Molecular Formula | C24H23F3N4O2S |
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| Molecular Weight | 488.54 g/mol |
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| Exact Mass | 488.15 |
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| IUPAC Name | N-[3-[3-[1-[4-hydroxy-1-methyl-5-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]ethylideneamino]-2-sulfanylidenepropyl]phenyl]acetamide |
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| SMILES | CC(=O)Nc1cccc(CC(=S)C/N=C(\C)c2nn(C)c(-c3ccc(C(F)(F)F)cc3)c2O)c1 |
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| InChI | InChI=1S/C24H23F3N4O2S/c1-14(28-13-20(34)12-16-5-4-6-19(11-16)29-15(2)32)21-23(33)22(31(3)30-21)17-7-9-18(10-8-17)24(25,26)27/h4-11,33H,12-13H2,1-3H3,(H,29,32)/b28-14+ |
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| InChIKey | FQNMUBPUKNDJMF-CCVNUDIWSA-N |
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| XLogP | 5.19 |
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| TPSA | 79.51 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 34 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 488.54 |
| LogP ≤ 5 | 5.19 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of N-[3-[3-[1-[4-hydroxy-1-methyl-5-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]ethylideneamino]-2-sulfanylidenepropyl]phenyl]acetamide?
The IUPAC name of N-[3-[3-[1-[4-hydroxy-1-methyl-5-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]ethylideneamino]-2-sulfanylidenepropyl]phenyl]acetamide (CID 58209821) is N-[3-[3-[1-[4-hydroxy-1-methyl-5-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]ethylideneamino]-2-sulfanylidenepropyl]phenyl]acetamide.
What is the SMILES notation for N-[3-[3-[1-[4-hydroxy-1-methyl-5-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]ethylideneamino]-2-sulfanylidenepropyl]phenyl]acetamide?
The canonical SMILES for N-[3-[3-[1-[4-hydroxy-1-methyl-5-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]ethylideneamino]-2-sulfanylidenepropyl]phenyl]acetamide is CC(=O)Nc1cccc(CC(=S)C/N=C(\C)c2nn(C)c(-c3ccc(C(F)(F)F)cc3)c2O)c1.
What is the InChIKey of N-[3-[3-[1-[4-hydroxy-1-methyl-5-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]ethylideneamino]-2-sulfanylidenepropyl]phenyl]acetamide?
The InChIKey is FQNMUBPUKNDJMF-CCVNUDIWSA-N. The full InChI is InChI=1S/C24H23F3N4O2S/c1-14(28-13-20(34)12-16-5-4-6-19(11-16)29-15(2)32)21-23(33)22(31(3)30-21)17-7-9-18(10-8-17)24(25,26)27/h4-11,33H,12-13H2,1-3H3,(H,29,32)/b28-14+.
What are the key properties of N-[3-[3-[1-[4-hydroxy-1-methyl-5-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]ethylideneamino]-2-sulfanylidenepropyl]phenyl]acetamide?
N-[3-[3-[1-[4-hydroxy-1-methyl-5-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]ethylideneamino]-2-sulfanylidenepropyl]phenyl]acetamide has a molecular weight of 488.54 g/mol, XLogP of 5.19, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[3-[1-[4-hydroxy-1-methyl-5-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]ethylideneamino]-2-sulfanylidenepropyl]phenyl]acetamide is sourced from PubChem (CID 58209821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).