About [(3-cyano-1-methylpyrazol-5-yl)-[1-[4-fluoro-2-[(1R)-1-[(4-methoxyphenyl)methoxy]ethyl]phenyl]-3-(trifluoromethyl)pyrazol-5-yl]methyl] methanesulfonate
[(3-cyano-1-methylpyrazol-5-yl)-[1-[4-fluoro-2-[(1R)-1-[(4-methoxyphenyl)methoxy]ethyl]phenyl]-3-(trifluoromethyl)pyrazol-5-yl]methyl] methanesulfonate (PubChem CID 164719494) has the molecular formula C27H25F4N5O5S
and a molecular weight of 607.59 g/mol. Its IUPAC name is [(3-cyano-1-methylpyrazol-5-yl)-[1-[4-fluoro-2-[(1R)-1-[(4-methoxyphenyl)methoxy]ethyl]phenyl]-3-(trifluoromethyl)pyrazol-5-yl]methyl] methanesulfonate.
Molecular Properties
| Compound Name | [(3-cyano-1-methylpyrazol-5-yl)-[1-[4-fluoro-2-[(1R)-1-[(4-methoxyphenyl)methoxy]ethyl]phenyl]-3-(trifluoromethyl)pyrazol-5-yl]methyl] methanesulfonate |
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| PubChem CID | 164719494 |
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| Molecular Formula | C27H25F4N5O5S |
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| Molecular Weight | 607.59 g/mol |
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| Exact Mass | 607.15 |
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| IUPAC Name | [(3-cyano-1-methylpyrazol-5-yl)-[1-[4-fluoro-2-[(1R)-1-[(4-methoxyphenyl)methoxy]ethyl]phenyl]-3-(trifluoromethyl)pyrazol-5-yl]methyl] methanesulfonate |
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| SMILES | COc1ccc(CO[C@H](C)c2cc(F)ccc2-n2nc(C(F)(F)F)cc2C(OS(C)(=O)=O)c2cc(C#N)nn2C)cc1 |
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| InChI | InChI=1S/C27H25F4N5O5S/c1-16(40-15-17-5-8-20(39-3)9-6-17)21-11-18(28)7-10-22(21)36-24(13-25(34-36)27(29,30)31)26(41-42(4,37)38)23-12-19(14-32)33-35(23)2/h5-13,16,26H,15H2,1-4H3/t16-,26?/m1/s1 |
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| InChIKey | DPGCVZOBVQKRIB-DIERRCTGSA-N |
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| XLogP | 4.99 |
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| TPSA | 121.26 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 10 |
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| Rotatable Bonds | 10 |
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| Heavy Atoms | 42 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 607.59 |
| LogP ≤ 5 | 4.99 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 10 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'} |
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Analyze [(3-cyano-1-methylpyrazol-5-yl)-[1-[4-fluoro-2-[(1R)-1-[(4-methoxyphenyl)methoxy]ethyl]phenyl]-3-(trifluoromethyl)pyrazol-5-yl]methyl] methanesulfonate with MolForge
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Frequently Asked Questions
What is the IUPAC name of [(3-cyano-1-methylpyrazol-5-yl)-[1-[4-fluoro-2-[(1R)-1-[(4-methoxyphenyl)methoxy]ethyl]phenyl]-3-(trifluoromethyl)pyrazol-5-yl]methyl] methanesulfonate?
The IUPAC name of [(3-cyano-1-methylpyrazol-5-yl)-[1-[4-fluoro-2-[(1R)-1-[(4-methoxyphenyl)methoxy]ethyl]phenyl]-3-(trifluoromethyl)pyrazol-5-yl]methyl] methanesulfonate (CID 164719494) is [(3-cyano-1-methylpyrazol-5-yl)-[1-[4-fluoro-2-[(1R)-1-[(4-methoxyphenyl)methoxy]ethyl]phenyl]-3-(trifluoromethyl)pyrazol-5-yl]methyl] methanesulfonate.
What is the SMILES notation for [(3-cyano-1-methylpyrazol-5-yl)-[1-[4-fluoro-2-[(1R)-1-[(4-methoxyphenyl)methoxy]ethyl]phenyl]-3-(trifluoromethyl)pyrazol-5-yl]methyl] methanesulfonate?
The canonical SMILES for [(3-cyano-1-methylpyrazol-5-yl)-[1-[4-fluoro-2-[(1R)-1-[(4-methoxyphenyl)methoxy]ethyl]phenyl]-3-(trifluoromethyl)pyrazol-5-yl]methyl] methanesulfonate is COc1ccc(CO[C@H](C)c2cc(F)ccc2-n2nc(C(F)(F)F)cc2C(OS(C)(=O)=O)c2cc(C#N)nn2C)cc1.
What is the InChIKey of [(3-cyano-1-methylpyrazol-5-yl)-[1-[4-fluoro-2-[(1R)-1-[(4-methoxyphenyl)methoxy]ethyl]phenyl]-3-(trifluoromethyl)pyrazol-5-yl]methyl] methanesulfonate?
The InChIKey is DPGCVZOBVQKRIB-DIERRCTGSA-N. The full InChI is InChI=1S/C27H25F4N5O5S/c1-16(40-15-17-5-8-20(39-3)9-6-17)21-11-18(28)7-10-22(21)36-24(13-25(34-36)27(29,30)31)26(41-42(4,37)38)23-12-19(14-32)33-35(23)2/h5-13,16,26H,15H2,1-4H3/t16-,26?/m1/s1.
What are the key properties of [(3-cyano-1-methylpyrazol-5-yl)-[1-[4-fluoro-2-[(1R)-1-[(4-methoxyphenyl)methoxy]ethyl]phenyl]-3-(trifluoromethyl)pyrazol-5-yl]methyl] methanesulfonate?
[(3-cyano-1-methylpyrazol-5-yl)-[1-[4-fluoro-2-[(1R)-1-[(4-methoxyphenyl)methoxy]ethyl]phenyl]-3-(trifluoromethyl)pyrazol-5-yl]methyl] methanesulfonate has a molecular weight of 607.59 g/mol, XLogP of 4.99, 10 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(3-cyano-1-methylpyrazol-5-yl)-[1-[4-fluoro-2-[(1R)-1-[(4-methoxyphenyl)methoxy]ethyl]phenyl]-3-(trifluoromethyl)pyrazol-5-yl]methyl] methanesulfonate is sourced from PubChem (CID 164719494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).