2-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-N-methylsulfonylpropanamide

C11H16F3N3O3S — CID 75517635

IUPAC2-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-N-methylsulfonylpropanamide
SMILESCc1nn(CC(F)(F)F)c(C)c1C(C)C(=O)NS(C)(=O)=O
InChIInChI=1S/C11H16F3N3O3S/c1-6(10(18)16-21(4,19)20)9-7(2)15-17(8(9)3)5-11(12,13)14/h6H,5H2,1-4H3,(H,16,18)
InChIKeyDYMSPVGOGMRQMP-UHFFFAOYSA-N
MW327.33 g/mol
LogP1.24
Rot. Bonds4

About 2-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-N-methylsulfonylpropanamide

2-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-N-methylsulfonylpropanamide (PubChem CID 75517635) has the molecular formula C11H16F3N3O3S and a molecular weight of 327.33 g/mol. Its IUPAC name is 2-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-N-methylsulfonylpropanamide.

Molecular Properties

Compound Name2-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-N-methylsulfonylpropanamide
PubChem CID75517635
Molecular FormulaC11H16F3N3O3S
Molecular Weight327.33 g/mol
Exact Mass327.09
IUPAC Name2-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-N-methylsulfonylpropanamide
SMILESCc1nn(CC(F)(F)F)c(C)c1C(C)C(=O)NS(C)(=O)=O
InChIInChI=1S/C11H16F3N3O3S/c1-6(10(18)16-21(4,19)20)9-7(2)15-17(8(9)3)5-11(12,13)14/h6H,5H2,1-4H3,(H,16,18)
InChIKeyDYMSPVGOGMRQMP-UHFFFAOYSA-N
XLogP1.24
TPSA81.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.33
LogP ≤ 51.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-N-methylsulfonylpropanamide?
The IUPAC name of 2-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-N-methylsulfonylpropanamide (CID 75517635) is 2-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-N-methylsulfonylpropanamide.
What is the SMILES notation for 2-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-N-methylsulfonylpropanamide?
The canonical SMILES for 2-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-N-methylsulfonylpropanamide is Cc1nn(CC(F)(F)F)c(C)c1C(C)C(=O)NS(C)(=O)=O.
What is the InChIKey of 2-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-N-methylsulfonylpropanamide?
The InChIKey is DYMSPVGOGMRQMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16F3N3O3S/c1-6(10(18)16-21(4,19)20)9-7(2)15-17(8(9)3)5-11(12,13)14/h6H,5H2,1-4H3,(H,16,18).
What are the key properties of 2-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-N-methylsulfonylpropanamide?
2-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-N-methylsulfonylpropanamide has a molecular weight of 327.33 g/mol, XLogP of 1.24, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-N-methylsulfonylpropanamide is sourced from PubChem (CID 75517635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).