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

C14H22F3N3O3S — CID 75475541

IUPAC3-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-4-propylsulfonylmorpholine
SMILESCCCS(=O)(=O)N1CCOCC1c1c(C)nn(CC(F)(F)F)c1C
InChIInChI=1S/C14H22F3N3O3S/c1-4-7-24(21,22)20-5-6-23-8-12(20)13-10(2)18-19(11(13)3)9-14(15,16)17/h12H,4-9H2,1-3H3
InChIKeyUSQXHVGVAGFGIF-UHFFFAOYSA-N
MW369.41 g/mol
LogP2.18
Rot. Bonds5

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

3-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-4-propylsulfonylmorpholine (PubChem CID 75475541) has the molecular formula C14H22F3N3O3S and a molecular weight of 369.41 g/mol. Its IUPAC name is 3-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-4-propylsulfonylmorpholine.

Molecular Properties

Compound Name3-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-4-propylsulfonylmorpholine
PubChem CID75475541
Molecular FormulaC14H22F3N3O3S
Molecular Weight369.41 g/mol
Exact Mass369.13
IUPAC Name3-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-4-propylsulfonylmorpholine
SMILESCCCS(=O)(=O)N1CCOCC1c1c(C)nn(CC(F)(F)F)c1C
InChIInChI=1S/C14H22F3N3O3S/c1-4-7-24(21,22)20-5-6-23-8-12(20)13-10(2)18-19(11(13)3)9-14(15,16)17/h12H,4-9H2,1-3H3
InChIKeyUSQXHVGVAGFGIF-UHFFFAOYSA-N
XLogP2.18
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.41
LogP ≤ 52.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-4-propylsulfonylmorpholine?
The IUPAC name of 3-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-4-propylsulfonylmorpholine (CID 75475541) is 3-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-4-propylsulfonylmorpholine.
What is the SMILES notation for 3-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-4-propylsulfonylmorpholine?
The canonical SMILES for 3-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-4-propylsulfonylmorpholine is CCCS(=O)(=O)N1CCOCC1c1c(C)nn(CC(F)(F)F)c1C.
What is the InChIKey of 3-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-4-propylsulfonylmorpholine?
The InChIKey is USQXHVGVAGFGIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22F3N3O3S/c1-4-7-24(21,22)20-5-6-23-8-12(20)13-10(2)18-19(11(13)3)9-14(15,16)17/h12H,4-9H2,1-3H3.
What are the key properties of 3-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-4-propylsulfonylmorpholine?
3-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-4-propylsulfonylmorpholine has a molecular weight of 369.41 g/mol, XLogP of 2.18, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-4-propylsulfonylmorpholine is sourced from PubChem (CID 75475541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).