About (1-ethyltriazol-4-yl)-[1-[4-fluoro-2-[(1R)-1-[(4-methoxyphenyl)methoxy]ethyl]phenyl]-3-(trifluoromethyl)pyrazol-5-yl]methanol
(1-ethyltriazol-4-yl)-[1-[4-fluoro-2-[(1R)-1-[(4-methoxyphenyl)methoxy]ethyl]phenyl]-3-(trifluoromethyl)pyrazol-5-yl]methanol (PubChem CID 164718517) has the molecular formula C25H25F4N5O3
and a molecular weight of 519.50 g/mol. Its IUPAC name is (1-ethyltriazol-4-yl)-[1-[4-fluoro-2-[(1R)-1-[(4-methoxyphenyl)methoxy]ethyl]phenyl]-3-(trifluoromethyl)pyrazol-5-yl]methanol.
Molecular Properties
| Compound Name | (1-ethyltriazol-4-yl)-[1-[4-fluoro-2-[(1R)-1-[(4-methoxyphenyl)methoxy]ethyl]phenyl]-3-(trifluoromethyl)pyrazol-5-yl]methanol |
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| PubChem CID | 164718517 |
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| Molecular Formula | C25H25F4N5O3 |
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| Molecular Weight | 519.50 g/mol |
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| Exact Mass | 519.19 |
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| IUPAC Name | (1-ethyltriazol-4-yl)-[1-[4-fluoro-2-[(1R)-1-[(4-methoxyphenyl)methoxy]ethyl]phenyl]-3-(trifluoromethyl)pyrazol-5-yl]methanol |
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| SMILES | CCn1cc(C(O)c2cc(C(F)(F)F)nn2-c2ccc(F)cc2[C@@H](C)OCc2ccc(OC)cc2)nn1 |
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| InChI | InChI=1S/C25H25F4N5O3/c1-4-33-13-20(30-32-33)24(35)22-12-23(25(27,28)29)31-34(22)21-10-7-17(26)11-19(21)15(2)37-14-16-5-8-18(36-3)9-6-16/h5-13,15,24,35H,4,14H2,1-3H3/t15-,24?/m1/s1 |
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| InChIKey | ZOESABHGNNKJIO-GZAIGYLVSA-N |
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| XLogP | 5.01 |
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| TPSA | 87.22 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 9 |
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| Heavy Atoms | 37 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
|---|
| MW ≤ 500 | 519.50 |
| LogP ≤ 5 | 5.01 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 8 |
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Frequently Asked Questions
What is the IUPAC name of (1-ethyltriazol-4-yl)-[1-[4-fluoro-2-[(1R)-1-[(4-methoxyphenyl)methoxy]ethyl]phenyl]-3-(trifluoromethyl)pyrazol-5-yl]methanol?
The IUPAC name of (1-ethyltriazol-4-yl)-[1-[4-fluoro-2-[(1R)-1-[(4-methoxyphenyl)methoxy]ethyl]phenyl]-3-(trifluoromethyl)pyrazol-5-yl]methanol (CID 164718517) is (1-ethyltriazol-4-yl)-[1-[4-fluoro-2-[(1R)-1-[(4-methoxyphenyl)methoxy]ethyl]phenyl]-3-(trifluoromethyl)pyrazol-5-yl]methanol.
What is the SMILES notation for (1-ethyltriazol-4-yl)-[1-[4-fluoro-2-[(1R)-1-[(4-methoxyphenyl)methoxy]ethyl]phenyl]-3-(trifluoromethyl)pyrazol-5-yl]methanol?
The canonical SMILES for (1-ethyltriazol-4-yl)-[1-[4-fluoro-2-[(1R)-1-[(4-methoxyphenyl)methoxy]ethyl]phenyl]-3-(trifluoromethyl)pyrazol-5-yl]methanol is CCn1cc(C(O)c2cc(C(F)(F)F)nn2-c2ccc(F)cc2[C@@H](C)OCc2ccc(OC)cc2)nn1.
What is the InChIKey of (1-ethyltriazol-4-yl)-[1-[4-fluoro-2-[(1R)-1-[(4-methoxyphenyl)methoxy]ethyl]phenyl]-3-(trifluoromethyl)pyrazol-5-yl]methanol?
The InChIKey is ZOESABHGNNKJIO-GZAIGYLVSA-N. The full InChI is InChI=1S/C25H25F4N5O3/c1-4-33-13-20(30-32-33)24(35)22-12-23(25(27,28)29)31-34(22)21-10-7-17(26)11-19(21)15(2)37-14-16-5-8-18(36-3)9-6-16/h5-13,15,24,35H,4,14H2,1-3H3/t15-,24?/m1/s1.
What are the key properties of (1-ethyltriazol-4-yl)-[1-[4-fluoro-2-[(1R)-1-[(4-methoxyphenyl)methoxy]ethyl]phenyl]-3-(trifluoromethyl)pyrazol-5-yl]methanol?
(1-ethyltriazol-4-yl)-[1-[4-fluoro-2-[(1R)-1-[(4-methoxyphenyl)methoxy]ethyl]phenyl]-3-(trifluoromethyl)pyrazol-5-yl]methanol has a molecular weight of 519.50 g/mol, XLogP of 5.01, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1-ethyltriazol-4-yl)-[1-[4-fluoro-2-[(1R)-1-[(4-methoxyphenyl)methoxy]ethyl]phenyl]-3-(trifluoromethyl)pyrazol-5-yl]methanol is sourced from PubChem (CID 164718517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).