About 1-[[2-chloro-4-[5-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]pyrazole-3-carbaldehyde
1-[[2-chloro-4-[5-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]pyrazole-3-carbaldehyde (PubChem CID 89029322) has the molecular formula C24H14ClF3N4O2S
and a molecular weight of 514.92 g/mol. Its IUPAC name is 1-[[2-chloro-4-[5-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]pyrazole-3-carbaldehyde.
Molecular Properties
| Compound Name | 1-[[2-chloro-4-[5-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]pyrazole-3-carbaldehyde |
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| PubChem CID | 89029322 |
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| Molecular Formula | C24H14ClF3N4O2S |
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| Molecular Weight | 514.92 g/mol |
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| Exact Mass | 514.05 |
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| IUPAC Name | 1-[[2-chloro-4-[5-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]pyrazole-3-carbaldehyde |
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| SMILES | O=Cc1ccn(Cc2ccc(-c3noc(-c4cc(-c5ccccc5)c(C(F)(F)F)s4)n3)cc2Cl)n1 |
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| InChI | InChI=1S/C24H14ClF3N4O2S/c25-19-10-15(6-7-16(19)12-32-9-8-17(13-33)30-32)22-29-23(34-31-22)20-11-18(14-4-2-1-3-5-14)21(35-20)24(26,27)28/h1-11,13H,12H2 |
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| InChIKey | BEBJABYLXVLAGH-UHFFFAOYSA-N |
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| XLogP | 6.86 |
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| TPSA | 73.81 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 35 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 514.92 |
| LogP ≤ 5 | 6.86 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'aldehyde', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 1-[[2-chloro-4-[5-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]pyrazole-3-carbaldehyde?
The IUPAC name of 1-[[2-chloro-4-[5-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]pyrazole-3-carbaldehyde (CID 89029322) is 1-[[2-chloro-4-[5-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]pyrazole-3-carbaldehyde.
What is the SMILES notation for 1-[[2-chloro-4-[5-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]pyrazole-3-carbaldehyde?
The canonical SMILES for 1-[[2-chloro-4-[5-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]pyrazole-3-carbaldehyde is O=Cc1ccn(Cc2ccc(-c3noc(-c4cc(-c5ccccc5)c(C(F)(F)F)s4)n3)cc2Cl)n1.
What is the InChIKey of 1-[[2-chloro-4-[5-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]pyrazole-3-carbaldehyde?
The InChIKey is BEBJABYLXVLAGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H14ClF3N4O2S/c25-19-10-15(6-7-16(19)12-32-9-8-17(13-33)30-32)22-29-23(34-31-22)20-11-18(14-4-2-1-3-5-14)21(35-20)24(26,27)28/h1-11,13H,12H2.
What are the key properties of 1-[[2-chloro-4-[5-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]pyrazole-3-carbaldehyde?
1-[[2-chloro-4-[5-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]pyrazole-3-carbaldehyde has a molecular weight of 514.92 g/mol, XLogP of 6.86, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-chloro-4-[5-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]pyrazole-3-carbaldehyde is sourced from PubChem (CID 89029322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).