4-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-N-(2-methylsulfonylethyl)benzamide

C20H17ClF3N3O3S — CID 59631718

IUPAC4-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-N-(2-methylsulfonylethyl)benzamide
SMILESCS(=O)(=O)CCNC(=O)c1ccc(-c2cc(C(F)(F)F)nn2-c2ccccc2Cl)cc1
InChIInChI=1S/C20H17ClF3N3O3S/c1-31(29,30)11-10-25-19(28)14-8-6-13(7-9-14)17-12-18(20(22,23)24)26-27(17)16-5-3-2-4-15(16)21/h2-9,12H,10-11H2,1H3,(H,25,28)
InChIKeyKHSVZTUQDHUCSO-UHFFFAOYSA-N
MW471.89 g/mol
LogP3.99
Rot. Bonds6

About 4-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-N-(2-methylsulfonylethyl)benzamide

4-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-N-(2-methylsulfonylethyl)benzamide (PubChem CID 59631718) has the molecular formula C20H17ClF3N3O3S and a molecular weight of 471.89 g/mol. Its IUPAC name is 4-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-N-(2-methylsulfonylethyl)benzamide.

Molecular Properties

Compound Name4-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-N-(2-methylsulfonylethyl)benzamide
PubChem CID59631718
Molecular FormulaC20H17ClF3N3O3S
Molecular Weight471.89 g/mol
Exact Mass471.06
IUPAC Name4-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-N-(2-methylsulfonylethyl)benzamide
SMILESCS(=O)(=O)CCNC(=O)c1ccc(-c2cc(C(F)(F)F)nn2-c2ccccc2Cl)cc1
InChIInChI=1S/C20H17ClF3N3O3S/c1-31(29,30)11-10-25-19(28)14-8-6-13(7-9-14)17-12-18(20(22,23)24)26-27(17)16-5-3-2-4-15(16)21/h2-9,12H,10-11H2,1H3,(H,25,28)
InChIKeyKHSVZTUQDHUCSO-UHFFFAOYSA-N
XLogP3.99
TPSA81.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.89
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-N-(2-methylsulfonylethyl)benzamide?
The IUPAC name of 4-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-N-(2-methylsulfonylethyl)benzamide (CID 59631718) is 4-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-N-(2-methylsulfonylethyl)benzamide.
What is the SMILES notation for 4-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-N-(2-methylsulfonylethyl)benzamide?
The canonical SMILES for 4-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-N-(2-methylsulfonylethyl)benzamide is CS(=O)(=O)CCNC(=O)c1ccc(-c2cc(C(F)(F)F)nn2-c2ccccc2Cl)cc1.
What is the InChIKey of 4-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-N-(2-methylsulfonylethyl)benzamide?
The InChIKey is KHSVZTUQDHUCSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClF3N3O3S/c1-31(29,30)11-10-25-19(28)14-8-6-13(7-9-14)17-12-18(20(22,23)24)26-27(17)16-5-3-2-4-15(16)21/h2-9,12H,10-11H2,1H3,(H,25,28).
What are the key properties of 4-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-N-(2-methylsulfonylethyl)benzamide?
4-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-N-(2-methylsulfonylethyl)benzamide has a molecular weight of 471.89 g/mol, XLogP of 3.99, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-N-(2-methylsulfonylethyl)benzamide is sourced from PubChem (CID 59631718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).