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

C12H18F3N3O3S — CID 84595359

IUPAC2-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-N-propan-2-ylsulfonylacetamide
SMILESCc1nn(CC(F)(F)F)c(C)c1CC(=O)NS(=O)(=O)C(C)C
InChIInChI=1S/C12H18F3N3O3S/c1-7(2)22(20,21)17-11(19)5-10-8(3)16-18(9(10)4)6-12(13,14)15/h7H,5-6H2,1-4H3,(H,17,19)
InChIKeyKMELWLSIKBYEPD-UHFFFAOYSA-N
MW341.36 g/mol
LogP1.46
Rot. Bonds5

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

2-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-N-propan-2-ylsulfonylacetamide (PubChem CID 84595359) has the molecular formula C12H18F3N3O3S and a molecular weight of 341.36 g/mol. Its IUPAC name is 2-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-N-propan-2-ylsulfonylacetamide.

Molecular Properties

Compound Name2-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-N-propan-2-ylsulfonylacetamide
PubChem CID84595359
Molecular FormulaC12H18F3N3O3S
Molecular Weight341.36 g/mol
Exact Mass341.10
IUPAC Name2-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-N-propan-2-ylsulfonylacetamide
SMILESCc1nn(CC(F)(F)F)c(C)c1CC(=O)NS(=O)(=O)C(C)C
InChIInChI=1S/C12H18F3N3O3S/c1-7(2)22(20,21)17-11(19)5-10-8(3)16-18(9(10)4)6-12(13,14)15/h7H,5-6H2,1-4H3,(H,17,19)
InChIKeyKMELWLSIKBYEPD-UHFFFAOYSA-N
XLogP1.46
TPSA81.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.36
LogP ≤ 51.46
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-propan-2-ylsulfonylacetamide?
The IUPAC name of 2-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-N-propan-2-ylsulfonylacetamide (CID 84595359) is 2-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-N-propan-2-ylsulfonylacetamide.
What is the SMILES notation for 2-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-N-propan-2-ylsulfonylacetamide?
The canonical SMILES for 2-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-N-propan-2-ylsulfonylacetamide is Cc1nn(CC(F)(F)F)c(C)c1CC(=O)NS(=O)(=O)C(C)C.
What is the InChIKey of 2-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-N-propan-2-ylsulfonylacetamide?
The InChIKey is KMELWLSIKBYEPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18F3N3O3S/c1-7(2)22(20,21)17-11(19)5-10-8(3)16-18(9(10)4)6-12(13,14)15/h7H,5-6H2,1-4H3,(H,17,19).
What are the key properties of 2-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-N-propan-2-ylsulfonylacetamide?
2-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-N-propan-2-ylsulfonylacetamide has a molecular weight of 341.36 g/mol, XLogP of 1.46, 5 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-propan-2-ylsulfonylacetamide is sourced from PubChem (CID 84595359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).