About 1-[[4-[(2-phenyl-1,3-thiazol-4-yl)methoxy]phenyl]methyl]-3-thiophen-2-ylpyrazole-4-carbaldehyde
1-[[4-[(2-phenyl-1,3-thiazol-4-yl)methoxy]phenyl]methyl]-3-thiophen-2-ylpyrazole-4-carbaldehyde (PubChem CID 23024770) has the molecular formula C25H19N3O2S2
and a molecular weight of 457.58 g/mol. Its IUPAC name is 1-[[4-[(2-phenyl-1,3-thiazol-4-yl)methoxy]phenyl]methyl]-3-thiophen-2-ylpyrazole-4-carbaldehyde.
Molecular Properties
| Compound Name | 1-[[4-[(2-phenyl-1,3-thiazol-4-yl)methoxy]phenyl]methyl]-3-thiophen-2-ylpyrazole-4-carbaldehyde |
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| PubChem CID | 23024770 |
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| Molecular Formula | C25H19N3O2S2 |
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| Molecular Weight | 457.58 g/mol |
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| Exact Mass | 457.09 |
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| IUPAC Name | 1-[[4-[(2-phenyl-1,3-thiazol-4-yl)methoxy]phenyl]methyl]-3-thiophen-2-ylpyrazole-4-carbaldehyde |
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| SMILES | O=Cc1cn(Cc2ccc(OCc3csc(-c4ccccc4)n3)cc2)nc1-c1cccs1 |
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| InChI | InChI=1S/C25H19N3O2S2/c29-15-20-14-28(27-24(20)23-7-4-12-31-23)13-18-8-10-22(11-9-18)30-16-21-17-32-25(26-21)19-5-2-1-3-6-19/h1-12,14-15,17H,13,16H2 |
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| InChIKey | LCMILRACXDPRTO-UHFFFAOYSA-N |
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| XLogP | 6.17 |
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| TPSA | 57.01 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 32 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 457.58 |
| LogP ≤ 5 | 6.17 |
| 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-[[4-[(2-phenyl-1,3-thiazol-4-yl)methoxy]phenyl]methyl]-3-thiophen-2-ylpyrazole-4-carbaldehyde?
The IUPAC name of 1-[[4-[(2-phenyl-1,3-thiazol-4-yl)methoxy]phenyl]methyl]-3-thiophen-2-ylpyrazole-4-carbaldehyde (CID 23024770) is 1-[[4-[(2-phenyl-1,3-thiazol-4-yl)methoxy]phenyl]methyl]-3-thiophen-2-ylpyrazole-4-carbaldehyde.
What is the SMILES notation for 1-[[4-[(2-phenyl-1,3-thiazol-4-yl)methoxy]phenyl]methyl]-3-thiophen-2-ylpyrazole-4-carbaldehyde?
The canonical SMILES for 1-[[4-[(2-phenyl-1,3-thiazol-4-yl)methoxy]phenyl]methyl]-3-thiophen-2-ylpyrazole-4-carbaldehyde is O=Cc1cn(Cc2ccc(OCc3csc(-c4ccccc4)n3)cc2)nc1-c1cccs1.
What is the InChIKey of 1-[[4-[(2-phenyl-1,3-thiazol-4-yl)methoxy]phenyl]methyl]-3-thiophen-2-ylpyrazole-4-carbaldehyde?
The InChIKey is LCMILRACXDPRTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19N3O2S2/c29-15-20-14-28(27-24(20)23-7-4-12-31-23)13-18-8-10-22(11-9-18)30-16-21-17-32-25(26-21)19-5-2-1-3-6-19/h1-12,14-15,17H,13,16H2.
What are the key properties of 1-[[4-[(2-phenyl-1,3-thiazol-4-yl)methoxy]phenyl]methyl]-3-thiophen-2-ylpyrazole-4-carbaldehyde?
1-[[4-[(2-phenyl-1,3-thiazol-4-yl)methoxy]phenyl]methyl]-3-thiophen-2-ylpyrazole-4-carbaldehyde has a molecular weight of 457.58 g/mol, XLogP of 6.17, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-[(2-phenyl-1,3-thiazol-4-yl)methoxy]phenyl]methyl]-3-thiophen-2-ylpyrazole-4-carbaldehyde is sourced from PubChem (CID 23024770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).