About 5-[[3-(difluoromethyl)-1-[4-fluoro-2-[(1R)-1-[(4-methoxyphenyl)methoxy]ethyl]phenyl]pyrazol-5-yl]methyl]-1-methylpyrazole-3-carbonitrile
5-[[3-(difluoromethyl)-1-[4-fluoro-2-[(1R)-1-[(4-methoxyphenyl)methoxy]ethyl]phenyl]pyrazol-5-yl]methyl]-1-methylpyrazole-3-carbonitrile (PubChem CID 164718593) has the molecular formula C26H24F3N5O2
and a molecular weight of 495.51 g/mol. Its IUPAC name is 5-[[3-(difluoromethyl)-1-[4-fluoro-2-[(1R)-1-[(4-methoxyphenyl)methoxy]ethyl]phenyl]pyrazol-5-yl]methyl]-1-methylpyrazole-3-carbonitrile.
Molecular Properties
| Compound Name | 5-[[3-(difluoromethyl)-1-[4-fluoro-2-[(1R)-1-[(4-methoxyphenyl)methoxy]ethyl]phenyl]pyrazol-5-yl]methyl]-1-methylpyrazole-3-carbonitrile |
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| PubChem CID | 164718593 |
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| Molecular Formula | C26H24F3N5O2 |
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| Molecular Weight | 495.51 g/mol |
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| Exact Mass | 495.19 |
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| IUPAC Name | 5-[[3-(difluoromethyl)-1-[4-fluoro-2-[(1R)-1-[(4-methoxyphenyl)methoxy]ethyl]phenyl]pyrazol-5-yl]methyl]-1-methylpyrazole-3-carbonitrile |
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| SMILES | COc1ccc(CO[C@H](C)c2cc(F)ccc2-n2nc(C(F)F)cc2Cc2cc(C#N)nn2C)cc1 |
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| InChI | InChI=1S/C26H24F3N5O2/c1-16(36-15-17-4-7-22(35-3)8-5-17)23-10-18(27)6-9-25(23)34-21(13-24(32-34)26(28)29)12-20-11-19(14-30)31-33(20)2/h4-11,13,16,26H,12,15H2,1-3H3/t16-/m1/s1 |
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| InChIKey | ITWJCCIXARSBGV-MRXNPFEDSA-N |
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| XLogP | 5.43 |
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| TPSA | 77.89 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
1 violation
| Rule | Value |
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| MW ≤ 500 | 495.51 |
| LogP ≤ 5 | 5.43 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 7 |
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Frequently Asked Questions
What is the IUPAC name of 5-[[3-(difluoromethyl)-1-[4-fluoro-2-[(1R)-1-[(4-methoxyphenyl)methoxy]ethyl]phenyl]pyrazol-5-yl]methyl]-1-methylpyrazole-3-carbonitrile?
The IUPAC name of 5-[[3-(difluoromethyl)-1-[4-fluoro-2-[(1R)-1-[(4-methoxyphenyl)methoxy]ethyl]phenyl]pyrazol-5-yl]methyl]-1-methylpyrazole-3-carbonitrile (CID 164718593) is 5-[[3-(difluoromethyl)-1-[4-fluoro-2-[(1R)-1-[(4-methoxyphenyl)methoxy]ethyl]phenyl]pyrazol-5-yl]methyl]-1-methylpyrazole-3-carbonitrile.
What is the SMILES notation for 5-[[3-(difluoromethyl)-1-[4-fluoro-2-[(1R)-1-[(4-methoxyphenyl)methoxy]ethyl]phenyl]pyrazol-5-yl]methyl]-1-methylpyrazole-3-carbonitrile?
The canonical SMILES for 5-[[3-(difluoromethyl)-1-[4-fluoro-2-[(1R)-1-[(4-methoxyphenyl)methoxy]ethyl]phenyl]pyrazol-5-yl]methyl]-1-methylpyrazole-3-carbonitrile is COc1ccc(CO[C@H](C)c2cc(F)ccc2-n2nc(C(F)F)cc2Cc2cc(C#N)nn2C)cc1.
What is the InChIKey of 5-[[3-(difluoromethyl)-1-[4-fluoro-2-[(1R)-1-[(4-methoxyphenyl)methoxy]ethyl]phenyl]pyrazol-5-yl]methyl]-1-methylpyrazole-3-carbonitrile?
The InChIKey is ITWJCCIXARSBGV-MRXNPFEDSA-N. The full InChI is InChI=1S/C26H24F3N5O2/c1-16(36-15-17-4-7-22(35-3)8-5-17)23-10-18(27)6-9-25(23)34-21(13-24(32-34)26(28)29)12-20-11-19(14-30)31-33(20)2/h4-11,13,16,26H,12,15H2,1-3H3/t16-/m1/s1.
What are the key properties of 5-[[3-(difluoromethyl)-1-[4-fluoro-2-[(1R)-1-[(4-methoxyphenyl)methoxy]ethyl]phenyl]pyrazol-5-yl]methyl]-1-methylpyrazole-3-carbonitrile?
5-[[3-(difluoromethyl)-1-[4-fluoro-2-[(1R)-1-[(4-methoxyphenyl)methoxy]ethyl]phenyl]pyrazol-5-yl]methyl]-1-methylpyrazole-3-carbonitrile has a molecular weight of 495.51 g/mol, XLogP of 5.43, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[3-(difluoromethyl)-1-[4-fluoro-2-[(1R)-1-[(4-methoxyphenyl)methoxy]ethyl]phenyl]pyrazol-5-yl]methyl]-1-methylpyrazole-3-carbonitrile is sourced from PubChem (CID 164718593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).