About 1-ethyl-4-[[1-[4-fluoro-2-[(1R)-1-[(4-methoxyphenyl)methoxy]ethyl]phenyl]-3-(trifluoromethyl)pyrazol-5-yl]methyl]triazole
1-ethyl-4-[[1-[4-fluoro-2-[(1R)-1-[(4-methoxyphenyl)methoxy]ethyl]phenyl]-3-(trifluoromethyl)pyrazol-5-yl]methyl]triazole (PubChem CID 164719038) has the molecular formula C25H25F4N5O2
and a molecular weight of 503.50 g/mol. Its IUPAC name is 1-ethyl-4-[[1-[4-fluoro-2-[(1R)-1-[(4-methoxyphenyl)methoxy]ethyl]phenyl]-3-(trifluoromethyl)pyrazol-5-yl]methyl]triazole.
Molecular Properties
| Compound Name | 1-ethyl-4-[[1-[4-fluoro-2-[(1R)-1-[(4-methoxyphenyl)methoxy]ethyl]phenyl]-3-(trifluoromethyl)pyrazol-5-yl]methyl]triazole |
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| PubChem CID | 164719038 |
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| Molecular Formula | C25H25F4N5O2 |
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| Molecular Weight | 503.50 g/mol |
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| Exact Mass | 503.19 |
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| IUPAC Name | 1-ethyl-4-[[1-[4-fluoro-2-[(1R)-1-[(4-methoxyphenyl)methoxy]ethyl]phenyl]-3-(trifluoromethyl)pyrazol-5-yl]methyl]triazole |
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| SMILES | CCn1cc(Cc2cc(C(F)(F)F)nn2-c2ccc(F)cc2[C@@H](C)OCc2ccc(OC)cc2)nn1 |
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| InChI | InChI=1S/C25H25F4N5O2/c1-4-33-14-19(30-32-33)12-20-13-24(25(27,28)29)31-34(20)23-10-7-18(26)11-22(23)16(2)36-15-17-5-8-21(35-3)9-6-17/h5-11,13-14,16H,4,12,15H2,1-3H3/t16-/m1/s1 |
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| InChIKey | BIIMNBVQAXVACT-MRXNPFEDSA-N |
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| XLogP | 5.52 |
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| TPSA | 66.99 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 9 |
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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 | 503.50 |
| LogP ≤ 5 | 5.52 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 7 |
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Frequently Asked Questions
What is the IUPAC name of 1-ethyl-4-[[1-[4-fluoro-2-[(1R)-1-[(4-methoxyphenyl)methoxy]ethyl]phenyl]-3-(trifluoromethyl)pyrazol-5-yl]methyl]triazole?
The IUPAC name of 1-ethyl-4-[[1-[4-fluoro-2-[(1R)-1-[(4-methoxyphenyl)methoxy]ethyl]phenyl]-3-(trifluoromethyl)pyrazol-5-yl]methyl]triazole (CID 164719038) is 1-ethyl-4-[[1-[4-fluoro-2-[(1R)-1-[(4-methoxyphenyl)methoxy]ethyl]phenyl]-3-(trifluoromethyl)pyrazol-5-yl]methyl]triazole.
What is the SMILES notation for 1-ethyl-4-[[1-[4-fluoro-2-[(1R)-1-[(4-methoxyphenyl)methoxy]ethyl]phenyl]-3-(trifluoromethyl)pyrazol-5-yl]methyl]triazole?
The canonical SMILES for 1-ethyl-4-[[1-[4-fluoro-2-[(1R)-1-[(4-methoxyphenyl)methoxy]ethyl]phenyl]-3-(trifluoromethyl)pyrazol-5-yl]methyl]triazole is CCn1cc(Cc2cc(C(F)(F)F)nn2-c2ccc(F)cc2[C@@H](C)OCc2ccc(OC)cc2)nn1.
What is the InChIKey of 1-ethyl-4-[[1-[4-fluoro-2-[(1R)-1-[(4-methoxyphenyl)methoxy]ethyl]phenyl]-3-(trifluoromethyl)pyrazol-5-yl]methyl]triazole?
The InChIKey is BIIMNBVQAXVACT-MRXNPFEDSA-N. The full InChI is InChI=1S/C25H25F4N5O2/c1-4-33-14-19(30-32-33)12-20-13-24(25(27,28)29)31-34(20)23-10-7-18(26)11-22(23)16(2)36-15-17-5-8-21(35-3)9-6-17/h5-11,13-14,16H,4,12,15H2,1-3H3/t16-/m1/s1.
What are the key properties of 1-ethyl-4-[[1-[4-fluoro-2-[(1R)-1-[(4-methoxyphenyl)methoxy]ethyl]phenyl]-3-(trifluoromethyl)pyrazol-5-yl]methyl]triazole?
1-ethyl-4-[[1-[4-fluoro-2-[(1R)-1-[(4-methoxyphenyl)methoxy]ethyl]phenyl]-3-(trifluoromethyl)pyrazol-5-yl]methyl]triazole has a molecular weight of 503.50 g/mol, XLogP of 5.52, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-4-[[1-[4-fluoro-2-[(1R)-1-[(4-methoxyphenyl)methoxy]ethyl]phenyl]-3-(trifluoromethyl)pyrazol-5-yl]methyl]triazole is sourced from PubChem (CID 164719038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).