1-[4-(2-methylsulfonylethyl)piperazin-1-yl]-2-[3-(trifluoromethyl)pyrazol-1-yl]propan-1-one

C14H21F3N4O3S — CID 110281114

IUPAC1-[4-(2-methylsulfonylethyl)piperazin-1-yl]-2-[3-(trifluoromethyl)pyrazol-1-yl]propan-1-one
SMILESCC(C(=O)N1CCN(CCS(C)(=O)=O)CC1)n1ccc(C(F)(F)F)n1
InChIInChI=1S/C14H21F3N4O3S/c1-11(21-4-3-12(18-21)14(15,16)17)13(22)20-7-5-19(6-8-20)9-10-25(2,23)24/h3-4,11H,5-10H2,1-2H3
InChIKeyOLDDMGSNXUSGRX-UHFFFAOYSA-N
MW382.41 g/mol
LogP0.65
Rot. Bonds5

About 1-[4-(2-methylsulfonylethyl)piperazin-1-yl]-2-[3-(trifluoromethyl)pyrazol-1-yl]propan-1-one

1-[4-(2-methylsulfonylethyl)piperazin-1-yl]-2-[3-(trifluoromethyl)pyrazol-1-yl]propan-1-one (PubChem CID 110281114) has the molecular formula C14H21F3N4O3S and a molecular weight of 382.41 g/mol. Its IUPAC name is 1-[4-(2-methylsulfonylethyl)piperazin-1-yl]-2-[3-(trifluoromethyl)pyrazol-1-yl]propan-1-one.

Molecular Properties

Compound Name1-[4-(2-methylsulfonylethyl)piperazin-1-yl]-2-[3-(trifluoromethyl)pyrazol-1-yl]propan-1-one
PubChem CID110281114
Molecular FormulaC14H21F3N4O3S
Molecular Weight382.41 g/mol
Exact Mass382.13
IUPAC Name1-[4-(2-methylsulfonylethyl)piperazin-1-yl]-2-[3-(trifluoromethyl)pyrazol-1-yl]propan-1-one
SMILESCC(C(=O)N1CCN(CCS(C)(=O)=O)CC1)n1ccc(C(F)(F)F)n1
InChIInChI=1S/C14H21F3N4O3S/c1-11(21-4-3-12(18-21)14(15,16)17)13(22)20-7-5-19(6-8-20)9-10-25(2,23)24/h3-4,11H,5-10H2,1-2H3
InChIKeyOLDDMGSNXUSGRX-UHFFFAOYSA-N
XLogP0.65
TPSA75.51 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.41
LogP ≤ 50.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 1-[4-(2-methylsulfonylethyl)piperazin-1-yl]-2-[3-(trifluoromethyl)pyrazol-1-yl]propan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-methylsulfonylethyl)piperazin-1-yl]-2-[3-(trifluoromethyl)pyrazol-1-yl]propan-1-one?
The IUPAC name of 1-[4-(2-methylsulfonylethyl)piperazin-1-yl]-2-[3-(trifluoromethyl)pyrazol-1-yl]propan-1-one (CID 110281114) is 1-[4-(2-methylsulfonylethyl)piperazin-1-yl]-2-[3-(trifluoromethyl)pyrazol-1-yl]propan-1-one.
What is the SMILES notation for 1-[4-(2-methylsulfonylethyl)piperazin-1-yl]-2-[3-(trifluoromethyl)pyrazol-1-yl]propan-1-one?
The canonical SMILES for 1-[4-(2-methylsulfonylethyl)piperazin-1-yl]-2-[3-(trifluoromethyl)pyrazol-1-yl]propan-1-one is CC(C(=O)N1CCN(CCS(C)(=O)=O)CC1)n1ccc(C(F)(F)F)n1.
What is the InChIKey of 1-[4-(2-methylsulfonylethyl)piperazin-1-yl]-2-[3-(trifluoromethyl)pyrazol-1-yl]propan-1-one?
The InChIKey is OLDDMGSNXUSGRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21F3N4O3S/c1-11(21-4-3-12(18-21)14(15,16)17)13(22)20-7-5-19(6-8-20)9-10-25(2,23)24/h3-4,11H,5-10H2,1-2H3.
What are the key properties of 1-[4-(2-methylsulfonylethyl)piperazin-1-yl]-2-[3-(trifluoromethyl)pyrazol-1-yl]propan-1-one?
1-[4-(2-methylsulfonylethyl)piperazin-1-yl]-2-[3-(trifluoromethyl)pyrazol-1-yl]propan-1-one has a molecular weight of 382.41 g/mol, XLogP of 0.65, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-methylsulfonylethyl)piperazin-1-yl]-2-[3-(trifluoromethyl)pyrazol-1-yl]propan-1-one is sourced from PubChem (CID 110281114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).