About 5-[[3-chloro-1-[4-fluoro-2-[(1R)-1-[(4-methoxyphenyl)methoxy]ethyl]phenyl]pyrazol-5-yl]-hydroxymethyl]-1-methylpyrazole-3-carbonitrile
5-[[3-chloro-1-[4-fluoro-2-[(1R)-1-[(4-methoxyphenyl)methoxy]ethyl]phenyl]pyrazol-5-yl]-hydroxymethyl]-1-methylpyrazole-3-carbonitrile (PubChem CID 164718891) has the molecular formula C25H23ClFN5O3
and a molecular weight of 495.94 g/mol. Its IUPAC name is 5-[[3-chloro-1-[4-fluoro-2-[(1R)-1-[(4-methoxyphenyl)methoxy]ethyl]phenyl]pyrazol-5-yl]-hydroxymethyl]-1-methylpyrazole-3-carbonitrile.
Molecular Properties
| Compound Name | 5-[[3-chloro-1-[4-fluoro-2-[(1R)-1-[(4-methoxyphenyl)methoxy]ethyl]phenyl]pyrazol-5-yl]-hydroxymethyl]-1-methylpyrazole-3-carbonitrile |
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| PubChem CID | 164718891 |
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| Molecular Formula | C25H23ClFN5O3 |
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| Molecular Weight | 495.94 g/mol |
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| Exact Mass | 495.15 |
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| IUPAC Name | 5-[[3-chloro-1-[4-fluoro-2-[(1R)-1-[(4-methoxyphenyl)methoxy]ethyl]phenyl]pyrazol-5-yl]-hydroxymethyl]-1-methylpyrazole-3-carbonitrile |
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| SMILES | COc1ccc(CO[C@H](C)c2cc(F)ccc2-n2nc(Cl)cc2C(O)c2cc(C#N)nn2C)cc1 |
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| InChI | InChI=1S/C25H23ClFN5O3/c1-15(35-14-16-4-7-19(34-3)8-5-16)20-10-17(27)6-9-21(20)32-23(12-24(26)30-32)25(33)22-11-18(13-28)29-31(22)2/h4-12,15,25,33H,14H2,1-3H3/t15-,25?/m1/s1 |
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| InChIKey | MSFGUOFIGACAFU-FXBVVIMESA-N |
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| XLogP | 4.64 |
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| TPSA | 98.12 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 35 |
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| Complexity | — |
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Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
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| MW ≤ 500 | 495.94 |
| LogP ≤ 5 | 4.64 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 8 |
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Frequently Asked Questions
What is the IUPAC name of 5-[[3-chloro-1-[4-fluoro-2-[(1R)-1-[(4-methoxyphenyl)methoxy]ethyl]phenyl]pyrazol-5-yl]-hydroxymethyl]-1-methylpyrazole-3-carbonitrile?
The IUPAC name of 5-[[3-chloro-1-[4-fluoro-2-[(1R)-1-[(4-methoxyphenyl)methoxy]ethyl]phenyl]pyrazol-5-yl]-hydroxymethyl]-1-methylpyrazole-3-carbonitrile (CID 164718891) is 5-[[3-chloro-1-[4-fluoro-2-[(1R)-1-[(4-methoxyphenyl)methoxy]ethyl]phenyl]pyrazol-5-yl]-hydroxymethyl]-1-methylpyrazole-3-carbonitrile.
What is the SMILES notation for 5-[[3-chloro-1-[4-fluoro-2-[(1R)-1-[(4-methoxyphenyl)methoxy]ethyl]phenyl]pyrazol-5-yl]-hydroxymethyl]-1-methylpyrazole-3-carbonitrile?
The canonical SMILES for 5-[[3-chloro-1-[4-fluoro-2-[(1R)-1-[(4-methoxyphenyl)methoxy]ethyl]phenyl]pyrazol-5-yl]-hydroxymethyl]-1-methylpyrazole-3-carbonitrile is COc1ccc(CO[C@H](C)c2cc(F)ccc2-n2nc(Cl)cc2C(O)c2cc(C#N)nn2C)cc1.
What is the InChIKey of 5-[[3-chloro-1-[4-fluoro-2-[(1R)-1-[(4-methoxyphenyl)methoxy]ethyl]phenyl]pyrazol-5-yl]-hydroxymethyl]-1-methylpyrazole-3-carbonitrile?
The InChIKey is MSFGUOFIGACAFU-FXBVVIMESA-N. The full InChI is InChI=1S/C25H23ClFN5O3/c1-15(35-14-16-4-7-19(34-3)8-5-16)20-10-17(27)6-9-21(20)32-23(12-24(26)30-32)25(33)22-11-18(13-28)29-31(22)2/h4-12,15,25,33H,14H2,1-3H3/t15-,25?/m1/s1.
What are the key properties of 5-[[3-chloro-1-[4-fluoro-2-[(1R)-1-[(4-methoxyphenyl)methoxy]ethyl]phenyl]pyrazol-5-yl]-hydroxymethyl]-1-methylpyrazole-3-carbonitrile?
5-[[3-chloro-1-[4-fluoro-2-[(1R)-1-[(4-methoxyphenyl)methoxy]ethyl]phenyl]pyrazol-5-yl]-hydroxymethyl]-1-methylpyrazole-3-carbonitrile has a molecular weight of 495.94 g/mol, XLogP of 4.64, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[3-chloro-1-[4-fluoro-2-[(1R)-1-[(4-methoxyphenyl)methoxy]ethyl]phenyl]pyrazol-5-yl]-hydroxymethyl]-1-methylpyrazole-3-carbonitrile is sourced from PubChem (CID 164718891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).