About 5-[[4-[4-chloro-3-(1-pyrrolidin-1-ylethenyl)phenyl]phenoxy]methyl]-1-(2,6-dichlorophenyl)-3-(trifluoromethyl)pyrazole
5-[[4-[4-chloro-3-(1-pyrrolidin-1-ylethenyl)phenyl]phenoxy]methyl]-1-(2,6-dichlorophenyl)-3-(trifluoromethyl)pyrazole (PubChem CID 143695079) has the molecular formula C29H23Cl3F3N3O
and a molecular weight of 592.88 g/mol. Its IUPAC name is 5-[[4-[4-chloro-3-(1-pyrrolidin-1-ylethenyl)phenyl]phenoxy]methyl]-1-(2,6-dichlorophenyl)-3-(trifluoromethyl)pyrazole.
Molecular Properties
| Compound Name | 5-[[4-[4-chloro-3-(1-pyrrolidin-1-ylethenyl)phenyl]phenoxy]methyl]-1-(2,6-dichlorophenyl)-3-(trifluoromethyl)pyrazole |
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| PubChem CID | 143695079 |
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| Molecular Formula | C29H23Cl3F3N3O |
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| Molecular Weight | 592.88 g/mol |
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| Exact Mass | 591.09 |
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| IUPAC Name | 5-[[4-[4-chloro-3-(1-pyrrolidin-1-ylethenyl)phenyl]phenoxy]methyl]-1-(2,6-dichlorophenyl)-3-(trifluoromethyl)pyrazole |
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| SMILES | C=C(c1cc(-c2ccc(OCc3cc(C(F)(F)F)nn3-c3c(Cl)cccc3Cl)cc2)ccc1Cl)N1CCCC1 |
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| InChI | InChI=1S/C29H23Cl3F3N3O/c1-18(37-13-2-3-14-37)23-15-20(9-12-24(23)30)19-7-10-22(11-8-19)39-17-21-16-27(29(33,34)35)36-38(21)28-25(31)5-4-6-26(28)32/h4-12,15-16H,1-3,13-14,17H2 |
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| InChIKey | JJAWMURJIRJABU-UHFFFAOYSA-N |
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| XLogP | 9.16 |
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| TPSA | 30.29 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 4 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 39 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 592.88 |
| LogP ≤ 5 | 9.16 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 4 |
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Frequently Asked Questions
What is the IUPAC name of 5-[[4-[4-chloro-3-(1-pyrrolidin-1-ylethenyl)phenyl]phenoxy]methyl]-1-(2,6-dichlorophenyl)-3-(trifluoromethyl)pyrazole?
The IUPAC name of 5-[[4-[4-chloro-3-(1-pyrrolidin-1-ylethenyl)phenyl]phenoxy]methyl]-1-(2,6-dichlorophenyl)-3-(trifluoromethyl)pyrazole (CID 143695079) is 5-[[4-[4-chloro-3-(1-pyrrolidin-1-ylethenyl)phenyl]phenoxy]methyl]-1-(2,6-dichlorophenyl)-3-(trifluoromethyl)pyrazole.
What is the SMILES notation for 5-[[4-[4-chloro-3-(1-pyrrolidin-1-ylethenyl)phenyl]phenoxy]methyl]-1-(2,6-dichlorophenyl)-3-(trifluoromethyl)pyrazole?
The canonical SMILES for 5-[[4-[4-chloro-3-(1-pyrrolidin-1-ylethenyl)phenyl]phenoxy]methyl]-1-(2,6-dichlorophenyl)-3-(trifluoromethyl)pyrazole is C=C(c1cc(-c2ccc(OCc3cc(C(F)(F)F)nn3-c3c(Cl)cccc3Cl)cc2)ccc1Cl)N1CCCC1.
What is the InChIKey of 5-[[4-[4-chloro-3-(1-pyrrolidin-1-ylethenyl)phenyl]phenoxy]methyl]-1-(2,6-dichlorophenyl)-3-(trifluoromethyl)pyrazole?
The InChIKey is JJAWMURJIRJABU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23Cl3F3N3O/c1-18(37-13-2-3-14-37)23-15-20(9-12-24(23)30)19-7-10-22(11-8-19)39-17-21-16-27(29(33,34)35)36-38(21)28-25(31)5-4-6-26(28)32/h4-12,15-16H,1-3,13-14,17H2.
What are the key properties of 5-[[4-[4-chloro-3-(1-pyrrolidin-1-ylethenyl)phenyl]phenoxy]methyl]-1-(2,6-dichlorophenyl)-3-(trifluoromethyl)pyrazole?
5-[[4-[4-chloro-3-(1-pyrrolidin-1-ylethenyl)phenyl]phenoxy]methyl]-1-(2,6-dichlorophenyl)-3-(trifluoromethyl)pyrazole has a molecular weight of 592.88 g/mol, XLogP of 9.16, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-[4-chloro-3-(1-pyrrolidin-1-ylethenyl)phenyl]phenoxy]methyl]-1-(2,6-dichlorophenyl)-3-(trifluoromethyl)pyrazole is sourced from PubChem (CID 143695079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).