1-(4-methylsulfonylphenyl)-5-(4-thiophen-2-ylphenyl)-3-(trifluoromethyl)pyrazole

C21H15F3N2O2S2 — CID 15908388

IUPAC1-(4-methylsulfonylphenyl)-5-(4-thiophen-2-ylphenyl)-3-(trifluoromethyl)pyrazole
SMILESCS(=O)(=O)c1ccc(-n2nc(C(F)(F)F)cc2-c2ccc(-c3cccs3)cc2)cc1
InChIInChI=1S/C21H15F3N2O2S2/c1-30(27,28)17-10-8-16(9-11-17)26-18(13-20(25-26)21(22,23)24)14-4-6-15(7-5-14)19-3-2-12-29-19/h2-13H,1H3
InChIKeyDHMTXQZOQVZCNO-UHFFFAOYSA-N
MW448.49 g/mol
LogP5.69
Rot. Bonds4

About 1-(4-methylsulfonylphenyl)-5-(4-thiophen-2-ylphenyl)-3-(trifluoromethyl)pyrazole

1-(4-methylsulfonylphenyl)-5-(4-thiophen-2-ylphenyl)-3-(trifluoromethyl)pyrazole (PubChem CID 15908388) has the molecular formula C21H15F3N2O2S2 and a molecular weight of 448.49 g/mol. Its IUPAC name is 1-(4-methylsulfonylphenyl)-5-(4-thiophen-2-ylphenyl)-3-(trifluoromethyl)pyrazole.

Molecular Properties

Compound Name1-(4-methylsulfonylphenyl)-5-(4-thiophen-2-ylphenyl)-3-(trifluoromethyl)pyrazole
PubChem CID15908388
Molecular FormulaC21H15F3N2O2S2
Molecular Weight448.49 g/mol
Exact Mass448.05
IUPAC Name1-(4-methylsulfonylphenyl)-5-(4-thiophen-2-ylphenyl)-3-(trifluoromethyl)pyrazole
SMILESCS(=O)(=O)c1ccc(-n2nc(C(F)(F)F)cc2-c2ccc(-c3cccs3)cc2)cc1
InChIInChI=1S/C21H15F3N2O2S2/c1-30(27,28)17-10-8-16(9-11-17)26-18(13-20(25-26)21(22,23)24)14-4-6-15(7-5-14)19-3-2-12-29-19/h2-13H,1H3
InChIKeyDHMTXQZOQVZCNO-UHFFFAOYSA-N
XLogP5.69
TPSA51.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.49
LogP ≤ 55.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(4-methylsulfonylphenyl)-5-(4-thiophen-2-ylphenyl)-3-(trifluoromethyl)pyrazole?
The IUPAC name of 1-(4-methylsulfonylphenyl)-5-(4-thiophen-2-ylphenyl)-3-(trifluoromethyl)pyrazole (CID 15908388) is 1-(4-methylsulfonylphenyl)-5-(4-thiophen-2-ylphenyl)-3-(trifluoromethyl)pyrazole.
What is the SMILES notation for 1-(4-methylsulfonylphenyl)-5-(4-thiophen-2-ylphenyl)-3-(trifluoromethyl)pyrazole?
The canonical SMILES for 1-(4-methylsulfonylphenyl)-5-(4-thiophen-2-ylphenyl)-3-(trifluoromethyl)pyrazole is CS(=O)(=O)c1ccc(-n2nc(C(F)(F)F)cc2-c2ccc(-c3cccs3)cc2)cc1.
What is the InChIKey of 1-(4-methylsulfonylphenyl)-5-(4-thiophen-2-ylphenyl)-3-(trifluoromethyl)pyrazole?
The InChIKey is DHMTXQZOQVZCNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15F3N2O2S2/c1-30(27,28)17-10-8-16(9-11-17)26-18(13-20(25-26)21(22,23)24)14-4-6-15(7-5-14)19-3-2-12-29-19/h2-13H,1H3.
What are the key properties of 1-(4-methylsulfonylphenyl)-5-(4-thiophen-2-ylphenyl)-3-(trifluoromethyl)pyrazole?
1-(4-methylsulfonylphenyl)-5-(4-thiophen-2-ylphenyl)-3-(trifluoromethyl)pyrazole has a molecular weight of 448.49 g/mol, XLogP of 5.69, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylsulfonylphenyl)-5-(4-thiophen-2-ylphenyl)-3-(trifluoromethyl)pyrazole is sourced from PubChem (CID 15908388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).