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

C12H16F3N3OS — CID 86781550

IUPAC2-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-1-(1,3-thiazolidin-3-yl)ethanone
SMILESCc1nn(CC(F)(F)F)c(C)c1CC(=O)N1CCSC1
InChIInChI=1S/C12H16F3N3OS/c1-8-10(5-11(19)17-3-4-20-7-17)9(2)18(16-8)6-12(13,14)15/h3-7H2,1-2H3
InChIKeyGEIUOEJKKSIBQT-UHFFFAOYSA-N
MW307.34 g/mol
LogP2.14
Rot. Bonds3

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

2-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-1-(1,3-thiazolidin-3-yl)ethanone (PubChem CID 86781550) has the molecular formula C12H16F3N3OS and a molecular weight of 307.34 g/mol. Its IUPAC name is 2-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-1-(1,3-thiazolidin-3-yl)ethanone.

Molecular Properties

Compound Name2-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-1-(1,3-thiazolidin-3-yl)ethanone
PubChem CID86781550
Molecular FormulaC12H16F3N3OS
Molecular Weight307.34 g/mol
Exact Mass307.10
IUPAC Name2-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-1-(1,3-thiazolidin-3-yl)ethanone
SMILESCc1nn(CC(F)(F)F)c(C)c1CC(=O)N1CCSC1
InChIInChI=1S/C12H16F3N3OS/c1-8-10(5-11(19)17-3-4-20-7-17)9(2)18(16-8)6-12(13,14)15/h3-7H2,1-2H3
InChIKeyGEIUOEJKKSIBQT-UHFFFAOYSA-N
XLogP2.14
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.34
LogP ≤ 52.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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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]-1-(1,3-thiazolidin-3-yl)ethanone?
The IUPAC name of 2-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-1-(1,3-thiazolidin-3-yl)ethanone (CID 86781550) is 2-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-1-(1,3-thiazolidin-3-yl)ethanone.
What is the SMILES notation for 2-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-1-(1,3-thiazolidin-3-yl)ethanone?
The canonical SMILES for 2-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-1-(1,3-thiazolidin-3-yl)ethanone is Cc1nn(CC(F)(F)F)c(C)c1CC(=O)N1CCSC1.
What is the InChIKey of 2-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-1-(1,3-thiazolidin-3-yl)ethanone?
The InChIKey is GEIUOEJKKSIBQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F3N3OS/c1-8-10(5-11(19)17-3-4-20-7-17)9(2)18(16-8)6-12(13,14)15/h3-7H2,1-2H3.
What are the key properties of 2-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-1-(1,3-thiazolidin-3-yl)ethanone?
2-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-1-(1,3-thiazolidin-3-yl)ethanone has a molecular weight of 307.34 g/mol, XLogP of 2.14, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-1-(1,3-thiazolidin-3-yl)ethanone is sourced from PubChem (CID 86781550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).