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

C9H11F3N2O — CID 62727447

IUPAC1-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]ethanone
SMILESCC(=O)c1c(C)nn(CC(F)(F)F)c1C
InChIInChI=1S/C9H11F3N2O/c1-5-8(7(3)15)6(2)14(13-5)4-9(10,11)12/h4H2,1-3H3
InChIKeyINHXWGJLAQCGAQ-UHFFFAOYSA-N
MW220.19 g/mol
LogP2.26
Rot. Bonds2

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

1-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]ethanone (PubChem CID 62727447) has the molecular formula C9H11F3N2O and a molecular weight of 220.19 g/mol. Its IUPAC name is 1-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]ethanone.

Molecular Properties

Compound Name1-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]ethanone
PubChem CID62727447
Molecular FormulaC9H11F3N2O
Molecular Weight220.19 g/mol
Exact Mass220.08
IUPAC Name1-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]ethanone
SMILESCC(=O)c1c(C)nn(CC(F)(F)F)c1C
InChIInChI=1S/C9H11F3N2O/c1-5-8(7(3)15)6(2)14(13-5)4-9(10,11)12/h4H2,1-3H3
InChIKeyINHXWGJLAQCGAQ-UHFFFAOYSA-N
XLogP2.26
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.19
LogP ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]ethanone?
The IUPAC name of 1-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]ethanone (CID 62727447) is 1-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]ethanone.
What is the SMILES notation for 1-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]ethanone?
The canonical SMILES for 1-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]ethanone is CC(=O)c1c(C)nn(CC(F)(F)F)c1C.
What is the InChIKey of 1-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]ethanone?
The InChIKey is INHXWGJLAQCGAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11F3N2O/c1-5-8(7(3)15)6(2)14(13-5)4-9(10,11)12/h4H2,1-3H3.
What are the key properties of 1-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]ethanone?
1-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]ethanone has a molecular weight of 220.19 g/mol, XLogP of 2.26, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]ethanone is sourced from PubChem (CID 62727447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).