5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]-3-(trifluoromethyl)-1-[2-(trifluoromethyl)phenyl]pyrazole

C22H14F6N2O2S2 — CID 59632565

IUPAC5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]-3-(trifluoromethyl)-1-[2-(trifluoromethyl)phenyl]pyrazole
SMILESCS(=O)(=O)c1cccc(-c2ccc(-c3cc(C(F)(F)F)nn3-c3ccccc3C(F)(F)F)s2)c1
InChIInChI=1S/C22H14F6N2O2S2/c1-34(31,32)14-6-4-5-13(11-14)18-9-10-19(33-18)17-12-20(22(26,27)28)29-30(17)16-8-3-2-7-15(16)21(23,24)25/h2-12H,1H3
InChIKeyXQWURCYLMCTAFE-UHFFFAOYSA-N
MW516.49 g/mol
LogP6.71
Rot. Bonds4

About 5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]-3-(trifluoromethyl)-1-[2-(trifluoromethyl)phenyl]pyrazole

5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]-3-(trifluoromethyl)-1-[2-(trifluoromethyl)phenyl]pyrazole (PubChem CID 59632565) has the molecular formula C22H14F6N2O2S2 and a molecular weight of 516.49 g/mol. Its IUPAC name is 5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]-3-(trifluoromethyl)-1-[2-(trifluoromethyl)phenyl]pyrazole.

Molecular Properties

Compound Name5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]-3-(trifluoromethyl)-1-[2-(trifluoromethyl)phenyl]pyrazole
PubChem CID59632565
Molecular FormulaC22H14F6N2O2S2
Molecular Weight516.49 g/mol
Exact Mass516.04
IUPAC Name5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]-3-(trifluoromethyl)-1-[2-(trifluoromethyl)phenyl]pyrazole
SMILESCS(=O)(=O)c1cccc(-c2ccc(-c3cc(C(F)(F)F)nn3-c3ccccc3C(F)(F)F)s2)c1
InChIInChI=1S/C22H14F6N2O2S2/c1-34(31,32)14-6-4-5-13(11-14)18-9-10-19(33-18)17-12-20(22(26,27)28)29-30(17)16-8-3-2-7-15(16)21(23,24)25/h2-12H,1H3
InChIKeyXQWURCYLMCTAFE-UHFFFAOYSA-N
XLogP6.71
TPSA51.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.49
LogP ≤ 56.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]-3-(trifluoromethyl)-1-[2-(trifluoromethyl)phenyl]pyrazole?
The IUPAC name of 5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]-3-(trifluoromethyl)-1-[2-(trifluoromethyl)phenyl]pyrazole (CID 59632565) is 5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]-3-(trifluoromethyl)-1-[2-(trifluoromethyl)phenyl]pyrazole.
What is the SMILES notation for 5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]-3-(trifluoromethyl)-1-[2-(trifluoromethyl)phenyl]pyrazole?
The canonical SMILES for 5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]-3-(trifluoromethyl)-1-[2-(trifluoromethyl)phenyl]pyrazole is CS(=O)(=O)c1cccc(-c2ccc(-c3cc(C(F)(F)F)nn3-c3ccccc3C(F)(F)F)s2)c1.
What is the InChIKey of 5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]-3-(trifluoromethyl)-1-[2-(trifluoromethyl)phenyl]pyrazole?
The InChIKey is XQWURCYLMCTAFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14F6N2O2S2/c1-34(31,32)14-6-4-5-13(11-14)18-9-10-19(33-18)17-12-20(22(26,27)28)29-30(17)16-8-3-2-7-15(16)21(23,24)25/h2-12H,1H3.
What are the key properties of 5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]-3-(trifluoromethyl)-1-[2-(trifluoromethyl)phenyl]pyrazole?
5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]-3-(trifluoromethyl)-1-[2-(trifluoromethyl)phenyl]pyrazole has a molecular weight of 516.49 g/mol, XLogP of 6.71, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]-3-(trifluoromethyl)-1-[2-(trifluoromethyl)phenyl]pyrazole is sourced from PubChem (CID 59632565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).