About 2-[4-chloro-3-(3-fluorophenyl)-5-(trifluoromethyl)pyrazol-1-yl]-2-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]acetaldehyde
2-[4-chloro-3-(3-fluorophenyl)-5-(trifluoromethyl)pyrazol-1-yl]-2-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]acetaldehyde (PubChem CID 87610630) has the molecular formula C23H20Cl2F4N4O2
and a molecular weight of 531.34 g/mol. Its IUPAC name is 2-[4-chloro-3-(3-fluorophenyl)-5-(trifluoromethyl)pyrazol-1-yl]-2-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]acetaldehyde.
Molecular Properties
| Compound Name | 2-[4-chloro-3-(3-fluorophenyl)-5-(trifluoromethyl)pyrazol-1-yl]-2-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]acetaldehyde |
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| PubChem CID | 87610630 |
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| Molecular Formula | C23H20Cl2F4N4O2 |
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| Molecular Weight | 531.34 g/mol |
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| Exact Mass | 530.09 |
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| IUPAC Name | 2-[4-chloro-3-(3-fluorophenyl)-5-(trifluoromethyl)pyrazol-1-yl]-2-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]acetaldehyde |
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| SMILES | COc1cc(N2CCN(C(C=O)n3nc(-c4cccc(F)c4)c(Cl)c3C(F)(F)F)CC2)ccc1Cl |
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| InChI | InChI=1S/C23H20Cl2F4N4O2/c1-35-18-12-16(5-6-17(18)24)31-7-9-32(10-8-31)19(13-34)33-22(23(27,28)29)20(25)21(30-33)14-3-2-4-15(26)11-14/h2-6,11-13,19H,7-10H2,1H3 |
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| InChIKey | VJBXFJMIUGTCSW-UHFFFAOYSA-N |
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| XLogP | 5.54 |
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| TPSA | 50.60 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 6 |
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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 | 531.34 |
| LogP ≤ 5 | 5.54 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 6 |
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-chloro-3-(3-fluorophenyl)-5-(trifluoromethyl)pyrazol-1-yl]-2-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]acetaldehyde?
The IUPAC name of 2-[4-chloro-3-(3-fluorophenyl)-5-(trifluoromethyl)pyrazol-1-yl]-2-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]acetaldehyde (CID 87610630) is 2-[4-chloro-3-(3-fluorophenyl)-5-(trifluoromethyl)pyrazol-1-yl]-2-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]acetaldehyde.
What is the SMILES notation for 2-[4-chloro-3-(3-fluorophenyl)-5-(trifluoromethyl)pyrazol-1-yl]-2-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]acetaldehyde?
The canonical SMILES for 2-[4-chloro-3-(3-fluorophenyl)-5-(trifluoromethyl)pyrazol-1-yl]-2-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]acetaldehyde is COc1cc(N2CCN(C(C=O)n3nc(-c4cccc(F)c4)c(Cl)c3C(F)(F)F)CC2)ccc1Cl.
What is the InChIKey of 2-[4-chloro-3-(3-fluorophenyl)-5-(trifluoromethyl)pyrazol-1-yl]-2-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]acetaldehyde?
The InChIKey is VJBXFJMIUGTCSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20Cl2F4N4O2/c1-35-18-12-16(5-6-17(18)24)31-7-9-32(10-8-31)19(13-34)33-22(23(27,28)29)20(25)21(30-33)14-3-2-4-15(26)11-14/h2-6,11-13,19H,7-10H2,1H3.
What are the key properties of 2-[4-chloro-3-(3-fluorophenyl)-5-(trifluoromethyl)pyrazol-1-yl]-2-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]acetaldehyde?
2-[4-chloro-3-(3-fluorophenyl)-5-(trifluoromethyl)pyrazol-1-yl]-2-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]acetaldehyde has a molecular weight of 531.34 g/mol, XLogP of 5.54, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-chloro-3-(3-fluorophenyl)-5-(trifluoromethyl)pyrazol-1-yl]-2-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]acetaldehyde is sourced from PubChem (CID 87610630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).