About 2-[4-chloro-3-(1-hydroxypropan-2-yl)-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]pyrazol-1-yl]-6-(trifluoromethyl)phenol
2-[4-chloro-3-(1-hydroxypropan-2-yl)-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]pyrazol-1-yl]-6-(trifluoromethyl)phenol (PubChem CID 68655439) has the molecular formula C24H20ClF3N2O4S2
and a molecular weight of 557.02 g/mol. Its IUPAC name is 2-[4-chloro-3-(1-hydroxypropan-2-yl)-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]pyrazol-1-yl]-6-(trifluoromethyl)phenol.
Molecular Properties
| Compound Name | 2-[4-chloro-3-(1-hydroxypropan-2-yl)-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]pyrazol-1-yl]-6-(trifluoromethyl)phenol |
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| PubChem CID | 68655439 |
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| Molecular Formula | C24H20ClF3N2O4S2 |
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| Molecular Weight | 557.02 g/mol |
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| Exact Mass | 556.05 |
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| IUPAC Name | 2-[4-chloro-3-(1-hydroxypropan-2-yl)-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]pyrazol-1-yl]-6-(trifluoromethyl)phenol |
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| SMILES | CC(CO)c1nn(-c2cccc(C(F)(F)F)c2O)c(-c2ccc(-c3cccc(S(C)(=O)=O)c3)s2)c1Cl |
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| InChI | InChI=1S/C24H20ClF3N2O4S2/c1-13(12-31)21-20(25)22(30(29-21)17-8-4-7-16(23(17)32)24(26,27)28)19-10-9-18(35-19)14-5-3-6-15(11-14)36(2,33)34/h3-11,13,31-32H,12H2,1-2H3 |
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| InChIKey | YSBCMNKJXHJHMH-UHFFFAOYSA-N |
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| XLogP | 6.14 |
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| TPSA | 92.42 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 36 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 557.02 |
| LogP ≤ 5 | 6.14 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 7 |
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Frequently Asked Questions
What is the IUPAC name of 2-[4-chloro-3-(1-hydroxypropan-2-yl)-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]pyrazol-1-yl]-6-(trifluoromethyl)phenol?
The IUPAC name of 2-[4-chloro-3-(1-hydroxypropan-2-yl)-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]pyrazol-1-yl]-6-(trifluoromethyl)phenol (CID 68655439) is 2-[4-chloro-3-(1-hydroxypropan-2-yl)-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]pyrazol-1-yl]-6-(trifluoromethyl)phenol.
What is the SMILES notation for 2-[4-chloro-3-(1-hydroxypropan-2-yl)-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]pyrazol-1-yl]-6-(trifluoromethyl)phenol?
The canonical SMILES for 2-[4-chloro-3-(1-hydroxypropan-2-yl)-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]pyrazol-1-yl]-6-(trifluoromethyl)phenol is CC(CO)c1nn(-c2cccc(C(F)(F)F)c2O)c(-c2ccc(-c3cccc(S(C)(=O)=O)c3)s2)c1Cl.
What is the InChIKey of 2-[4-chloro-3-(1-hydroxypropan-2-yl)-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]pyrazol-1-yl]-6-(trifluoromethyl)phenol?
The InChIKey is YSBCMNKJXHJHMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20ClF3N2O4S2/c1-13(12-31)21-20(25)22(30(29-21)17-8-4-7-16(23(17)32)24(26,27)28)19-10-9-18(35-19)14-5-3-6-15(11-14)36(2,33)34/h3-11,13,31-32H,12H2,1-2H3.
What are the key properties of 2-[4-chloro-3-(1-hydroxypropan-2-yl)-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]pyrazol-1-yl]-6-(trifluoromethyl)phenol?
2-[4-chloro-3-(1-hydroxypropan-2-yl)-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]pyrazol-1-yl]-6-(trifluoromethyl)phenol has a molecular weight of 557.02 g/mol, XLogP of 6.14, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-chloro-3-(1-hydroxypropan-2-yl)-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]pyrazol-1-yl]-6-(trifluoromethyl)phenol is sourced from PubChem (CID 68655439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).