About 4-[[3-chloro-1-[4-fluoro-2-[(1R)-1-[(4-methoxyphenyl)methoxy]ethyl]phenyl]pyrazol-5-yl]methyl]-1-(cyclopropylmethyl)triazole
4-[[3-chloro-1-[4-fluoro-2-[(1R)-1-[(4-methoxyphenyl)methoxy]ethyl]phenyl]pyrazol-5-yl]methyl]-1-(cyclopropylmethyl)triazole (PubChem CID 164718871) has the molecular formula C26H27ClFN5O2
and a molecular weight of 495.99 g/mol. Its IUPAC name is 4-[[3-chloro-1-[4-fluoro-2-[(1R)-1-[(4-methoxyphenyl)methoxy]ethyl]phenyl]pyrazol-5-yl]methyl]-1-(cyclopropylmethyl)triazole.
Molecular Properties
| Compound Name | 4-[[3-chloro-1-[4-fluoro-2-[(1R)-1-[(4-methoxyphenyl)methoxy]ethyl]phenyl]pyrazol-5-yl]methyl]-1-(cyclopropylmethyl)triazole |
|---|
| PubChem CID | 164718871 |
|---|
| Molecular Formula | C26H27ClFN5O2 |
|---|
| Molecular Weight | 495.99 g/mol |
|---|
| Exact Mass | 495.18 |
|---|
| IUPAC Name | 4-[[3-chloro-1-[4-fluoro-2-[(1R)-1-[(4-methoxyphenyl)methoxy]ethyl]phenyl]pyrazol-5-yl]methyl]-1-(cyclopropylmethyl)triazole |
|---|
| SMILES | COc1ccc(CO[C@H](C)c2cc(F)ccc2-n2nc(Cl)cc2Cc2cn(CC3CC3)nn2)cc1 |
|---|
| InChI | InChI=1S/C26H27ClFN5O2/c1-17(35-16-19-5-8-23(34-2)9-6-19)24-11-20(28)7-10-25(24)33-22(13-26(27)30-33)12-21-15-32(31-29-21)14-18-3-4-18/h5-11,13,15,17-18H,3-4,12,14,16H2,1-2H3/t17-/m1/s1 |
|---|
| InChIKey | XOHQJEGPIVGMKS-QGZVFWFLSA-N |
|---|
| XLogP | 5.54 |
|---|
| TPSA | 66.99 Ų |
|---|
| H-Bond Donors | |
|---|
| H-Bond Acceptors | 7 |
|---|
| Rotatable Bonds | 10 |
|---|
| Heavy Atoms | 35 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
1 violation
| Rule | Value |
|---|
| MW ≤ 500 | 495.99 |
| LogP ≤ 5 | 5.54 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 7 |
Analyze 4-[[3-chloro-1-[4-fluoro-2-[(1R)-1-[(4-methoxyphenyl)methoxy]ethyl]phenyl]pyrazol-5-yl]methyl]-1-(cyclopropylmethyl)triazole with MolForge
Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.
Launch Full Analysis
Frequently Asked Questions
What is the IUPAC name of 4-[[3-chloro-1-[4-fluoro-2-[(1R)-1-[(4-methoxyphenyl)methoxy]ethyl]phenyl]pyrazol-5-yl]methyl]-1-(cyclopropylmethyl)triazole?
The IUPAC name of 4-[[3-chloro-1-[4-fluoro-2-[(1R)-1-[(4-methoxyphenyl)methoxy]ethyl]phenyl]pyrazol-5-yl]methyl]-1-(cyclopropylmethyl)triazole (CID 164718871) is 4-[[3-chloro-1-[4-fluoro-2-[(1R)-1-[(4-methoxyphenyl)methoxy]ethyl]phenyl]pyrazol-5-yl]methyl]-1-(cyclopropylmethyl)triazole.
What is the SMILES notation for 4-[[3-chloro-1-[4-fluoro-2-[(1R)-1-[(4-methoxyphenyl)methoxy]ethyl]phenyl]pyrazol-5-yl]methyl]-1-(cyclopropylmethyl)triazole?
The canonical SMILES for 4-[[3-chloro-1-[4-fluoro-2-[(1R)-1-[(4-methoxyphenyl)methoxy]ethyl]phenyl]pyrazol-5-yl]methyl]-1-(cyclopropylmethyl)triazole is COc1ccc(CO[C@H](C)c2cc(F)ccc2-n2nc(Cl)cc2Cc2cn(CC3CC3)nn2)cc1.
What is the InChIKey of 4-[[3-chloro-1-[4-fluoro-2-[(1R)-1-[(4-methoxyphenyl)methoxy]ethyl]phenyl]pyrazol-5-yl]methyl]-1-(cyclopropylmethyl)triazole?
The InChIKey is XOHQJEGPIVGMKS-QGZVFWFLSA-N. The full InChI is InChI=1S/C26H27ClFN5O2/c1-17(35-16-19-5-8-23(34-2)9-6-19)24-11-20(28)7-10-25(24)33-22(13-26(27)30-33)12-21-15-32(31-29-21)14-18-3-4-18/h5-11,13,15,17-18H,3-4,12,14,16H2,1-2H3/t17-/m1/s1.
What are the key properties of 4-[[3-chloro-1-[4-fluoro-2-[(1R)-1-[(4-methoxyphenyl)methoxy]ethyl]phenyl]pyrazol-5-yl]methyl]-1-(cyclopropylmethyl)triazole?
4-[[3-chloro-1-[4-fluoro-2-[(1R)-1-[(4-methoxyphenyl)methoxy]ethyl]phenyl]pyrazol-5-yl]methyl]-1-(cyclopropylmethyl)triazole has a molecular weight of 495.99 g/mol, XLogP of 5.54, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-chloro-1-[4-fluoro-2-[(1R)-1-[(4-methoxyphenyl)methoxy]ethyl]phenyl]pyrazol-5-yl]methyl]-1-(cyclopropylmethyl)triazole is sourced from PubChem (CID 164718871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).