3-[3-(4-chlorophenyl)-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]-N-methylsulfonylpropanamide

C20H17ClF3N3O3S — CID 164609081

IUPAC3-[3-(4-chlorophenyl)-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]-N-methylsulfonylpropanamide
SMILESCS(=O)(=O)NC(=O)CCc1cn(-c2ccc(C(F)(F)F)cc2)nc1-c1ccc(Cl)cc1
InChIInChI=1S/C20H17ClF3N3O3S/c1-31(29,30)26-18(28)11-4-14-12-27(17-9-5-15(6-10-17)20(22,23)24)25-19(14)13-2-7-16(21)8-3-13/h2-3,5-10,12H,4,11H2,1H3,(H,26,28)
InChIKeyWUTLGIALSOFYBO-UHFFFAOYSA-N
MW471.89 g/mol
LogP4.22
Rot. Bonds6

About 3-[3-(4-chlorophenyl)-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]-N-methylsulfonylpropanamide

3-[3-(4-chlorophenyl)-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]-N-methylsulfonylpropanamide (PubChem CID 164609081) has the molecular formula C20H17ClF3N3O3S and a molecular weight of 471.89 g/mol. Its IUPAC name is 3-[3-(4-chlorophenyl)-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]-N-methylsulfonylpropanamide.

Molecular Properties

Compound Name3-[3-(4-chlorophenyl)-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]-N-methylsulfonylpropanamide
PubChem CID164609081
Molecular FormulaC20H17ClF3N3O3S
Molecular Weight471.89 g/mol
Exact Mass471.06
IUPAC Name3-[3-(4-chlorophenyl)-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]-N-methylsulfonylpropanamide
SMILESCS(=O)(=O)NC(=O)CCc1cn(-c2ccc(C(F)(F)F)cc2)nc1-c1ccc(Cl)cc1
InChIInChI=1S/C20H17ClF3N3O3S/c1-31(29,30)26-18(28)11-4-14-12-27(17-9-5-15(6-10-17)20(22,23)24)25-19(14)13-2-7-16(21)8-3-13/h2-3,5-10,12H,4,11H2,1H3,(H,26,28)
InChIKeyWUTLGIALSOFYBO-UHFFFAOYSA-N
XLogP4.22
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 ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(4-chlorophenyl)-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]-N-methylsulfonylpropanamide?
The IUPAC name of 3-[3-(4-chlorophenyl)-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]-N-methylsulfonylpropanamide (CID 164609081) is 3-[3-(4-chlorophenyl)-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]-N-methylsulfonylpropanamide.
What is the SMILES notation for 3-[3-(4-chlorophenyl)-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]-N-methylsulfonylpropanamide?
The canonical SMILES for 3-[3-(4-chlorophenyl)-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]-N-methylsulfonylpropanamide is CS(=O)(=O)NC(=O)CCc1cn(-c2ccc(C(F)(F)F)cc2)nc1-c1ccc(Cl)cc1.
What is the InChIKey of 3-[3-(4-chlorophenyl)-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]-N-methylsulfonylpropanamide?
The InChIKey is WUTLGIALSOFYBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClF3N3O3S/c1-31(29,30)26-18(28)11-4-14-12-27(17-9-5-15(6-10-17)20(22,23)24)25-19(14)13-2-7-16(21)8-3-13/h2-3,5-10,12H,4,11H2,1H3,(H,26,28).
What are the key properties of 3-[3-(4-chlorophenyl)-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]-N-methylsulfonylpropanamide?
3-[3-(4-chlorophenyl)-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]-N-methylsulfonylpropanamide has a molecular weight of 471.89 g/mol, XLogP of 4.22, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(4-chlorophenyl)-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]-N-methylsulfonylpropanamide is sourced from PubChem (CID 164609081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).