About [[3-chloro-1-[4-fluoro-2-[(4-methoxyphenyl)methoxymethyl]phenyl]pyrazol-5-yl]-(3-cyano-1-methylpyrazol-5-yl)methyl] methanesulfonate
[[3-chloro-1-[4-fluoro-2-[(4-methoxyphenyl)methoxymethyl]phenyl]pyrazol-5-yl]-(3-cyano-1-methylpyrazol-5-yl)methyl] methanesulfonate (PubChem CID 164719245) has the molecular formula C25H23ClFN5O5S
and a molecular weight of 560.01 g/mol. Its IUPAC name is [[3-chloro-1-[4-fluoro-2-[(4-methoxyphenyl)methoxymethyl]phenyl]pyrazol-5-yl]-(3-cyano-1-methylpyrazol-5-yl)methyl] methanesulfonate.
Molecular Properties
| Compound Name | [[3-chloro-1-[4-fluoro-2-[(4-methoxyphenyl)methoxymethyl]phenyl]pyrazol-5-yl]-(3-cyano-1-methylpyrazol-5-yl)methyl] methanesulfonate |
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| PubChem CID | 164719245 |
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| Molecular Formula | C25H23ClFN5O5S |
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| Molecular Weight | 560.01 g/mol |
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| Exact Mass | 559.11 |
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| IUPAC Name | [[3-chloro-1-[4-fluoro-2-[(4-methoxyphenyl)methoxymethyl]phenyl]pyrazol-5-yl]-(3-cyano-1-methylpyrazol-5-yl)methyl] methanesulfonate |
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| SMILES | COc1ccc(COCc2cc(F)ccc2-n2nc(Cl)cc2C(OS(C)(=O)=O)c2cc(C#N)nn2C)cc1 |
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| InChI | InChI=1S/C25H23ClFN5O5S/c1-31-22(11-19(13-28)29-31)25(37-38(3,33)34)23-12-24(26)30-32(23)21-9-6-18(27)10-17(21)15-36-14-16-4-7-20(35-2)8-5-16/h4-12,25H,14-15H2,1-3H3 |
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| InChIKey | QYRMUEPMRWQTMD-UHFFFAOYSA-N |
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| XLogP | 4.06 |
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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 | 38 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 560.01 |
| LogP ≤ 5 | 4.06 |
| 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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Frequently Asked Questions
What is the IUPAC name of [[3-chloro-1-[4-fluoro-2-[(4-methoxyphenyl)methoxymethyl]phenyl]pyrazol-5-yl]-(3-cyano-1-methylpyrazol-5-yl)methyl] methanesulfonate?
The IUPAC name of [[3-chloro-1-[4-fluoro-2-[(4-methoxyphenyl)methoxymethyl]phenyl]pyrazol-5-yl]-(3-cyano-1-methylpyrazol-5-yl)methyl] methanesulfonate (CID 164719245) is [[3-chloro-1-[4-fluoro-2-[(4-methoxyphenyl)methoxymethyl]phenyl]pyrazol-5-yl]-(3-cyano-1-methylpyrazol-5-yl)methyl] methanesulfonate.
What is the SMILES notation for [[3-chloro-1-[4-fluoro-2-[(4-methoxyphenyl)methoxymethyl]phenyl]pyrazol-5-yl]-(3-cyano-1-methylpyrazol-5-yl)methyl] methanesulfonate?
The canonical SMILES for [[3-chloro-1-[4-fluoro-2-[(4-methoxyphenyl)methoxymethyl]phenyl]pyrazol-5-yl]-(3-cyano-1-methylpyrazol-5-yl)methyl] methanesulfonate is COc1ccc(COCc2cc(F)ccc2-n2nc(Cl)cc2C(OS(C)(=O)=O)c2cc(C#N)nn2C)cc1.
What is the InChIKey of [[3-chloro-1-[4-fluoro-2-[(4-methoxyphenyl)methoxymethyl]phenyl]pyrazol-5-yl]-(3-cyano-1-methylpyrazol-5-yl)methyl] methanesulfonate?
The InChIKey is QYRMUEPMRWQTMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23ClFN5O5S/c1-31-22(11-19(13-28)29-31)25(37-38(3,33)34)23-12-24(26)30-32(23)21-9-6-18(27)10-17(21)15-36-14-16-4-7-20(35-2)8-5-16/h4-12,25H,14-15H2,1-3H3.
What are the key properties of [[3-chloro-1-[4-fluoro-2-[(4-methoxyphenyl)methoxymethyl]phenyl]pyrazol-5-yl]-(3-cyano-1-methylpyrazol-5-yl)methyl] methanesulfonate?
[[3-chloro-1-[4-fluoro-2-[(4-methoxyphenyl)methoxymethyl]phenyl]pyrazol-5-yl]-(3-cyano-1-methylpyrazol-5-yl)methyl] methanesulfonate has a molecular weight of 560.01 g/mol, XLogP of 4.06, 10 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [[3-chloro-1-[4-fluoro-2-[(4-methoxyphenyl)methoxymethyl]phenyl]pyrazol-5-yl]-(3-cyano-1-methylpyrazol-5-yl)methyl] methanesulfonate is sourced from PubChem (CID 164719245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).