About 2-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]-2-[4-chloro-3-(4-methoxyphenyl)-5-(trifluoromethyl)pyrazol-1-yl]acetaldehyde
2-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]-2-[4-chloro-3-(4-methoxyphenyl)-5-(trifluoromethyl)pyrazol-1-yl]acetaldehyde (PubChem CID 87610983) has the molecular formula C24H23Cl2F3N4O3
and a molecular weight of 543.37 g/mol. Its IUPAC name is 2-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]-2-[4-chloro-3-(4-methoxyphenyl)-5-(trifluoromethyl)pyrazol-1-yl]acetaldehyde.
Molecular Properties
| Compound Name | 2-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]-2-[4-chloro-3-(4-methoxyphenyl)-5-(trifluoromethyl)pyrazol-1-yl]acetaldehyde |
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| PubChem CID | 87610983 |
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| Molecular Formula | C24H23Cl2F3N4O3 |
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| Molecular Weight | 543.37 g/mol |
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| Exact Mass | 542.11 |
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| IUPAC Name | 2-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]-2-[4-chloro-3-(4-methoxyphenyl)-5-(trifluoromethyl)pyrazol-1-yl]acetaldehyde |
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| SMILES | COc1ccc(-c2nn(C(C=O)N3CCN(c4ccc(Cl)c(OC)c4)CC3)c(C(F)(F)F)c2Cl)cc1 |
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| InChI | InChI=1S/C24H23Cl2F3N4O3/c1-35-17-6-3-15(4-7-17)22-21(26)23(24(27,28)29)33(30-22)20(14-34)32-11-9-31(10-12-32)16-5-8-18(25)19(13-16)36-2/h3-8,13-14,20H,9-12H2,1-2H3 |
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| InChIKey | QYIBPRNNQHGNDA-UHFFFAOYSA-N |
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| XLogP | 5.41 |
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| TPSA | 59.83 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 36 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 543.37 |
| LogP ≤ 5 | 5.41 |
| 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 2-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]-2-[4-chloro-3-(4-methoxyphenyl)-5-(trifluoromethyl)pyrazol-1-yl]acetaldehyde?
The IUPAC name of 2-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]-2-[4-chloro-3-(4-methoxyphenyl)-5-(trifluoromethyl)pyrazol-1-yl]acetaldehyde (CID 87610983) is 2-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]-2-[4-chloro-3-(4-methoxyphenyl)-5-(trifluoromethyl)pyrazol-1-yl]acetaldehyde.
What is the SMILES notation for 2-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]-2-[4-chloro-3-(4-methoxyphenyl)-5-(trifluoromethyl)pyrazol-1-yl]acetaldehyde?
The canonical SMILES for 2-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]-2-[4-chloro-3-(4-methoxyphenyl)-5-(trifluoromethyl)pyrazol-1-yl]acetaldehyde is COc1ccc(-c2nn(C(C=O)N3CCN(c4ccc(Cl)c(OC)c4)CC3)c(C(F)(F)F)c2Cl)cc1.
What is the InChIKey of 2-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]-2-[4-chloro-3-(4-methoxyphenyl)-5-(trifluoromethyl)pyrazol-1-yl]acetaldehyde?
The InChIKey is QYIBPRNNQHGNDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23Cl2F3N4O3/c1-35-17-6-3-15(4-7-17)22-21(26)23(24(27,28)29)33(30-22)20(14-34)32-11-9-31(10-12-32)16-5-8-18(25)19(13-16)36-2/h3-8,13-14,20H,9-12H2,1-2H3.
What are the key properties of 2-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]-2-[4-chloro-3-(4-methoxyphenyl)-5-(trifluoromethyl)pyrazol-1-yl]acetaldehyde?
2-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]-2-[4-chloro-3-(4-methoxyphenyl)-5-(trifluoromethyl)pyrazol-1-yl]acetaldehyde has a molecular weight of 543.37 g/mol, XLogP of 5.41, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]-2-[4-chloro-3-(4-methoxyphenyl)-5-(trifluoromethyl)pyrazol-1-yl]acetaldehyde is sourced from PubChem (CID 87610983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).