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

C8H9F3N2O — CID 11858719

IUPAC1-[1,5-dimethyl-3-(trifluoromethyl)pyrazol-4-yl]ethanone
SMILESCC(=O)c1c(C(F)(F)F)nn(C)c1C
InChIInChI=1S/C8H9F3N2O/c1-4-6(5(2)14)7(8(9,10)11)12-13(4)3/h1-3H3
InChIKeyMPDZBISHDGRQJZ-UHFFFAOYSA-N
MW206.17 g/mol
LogP1.95
Rot. Bonds1

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

1-[1,5-dimethyl-3-(trifluoromethyl)pyrazol-4-yl]ethanone (PubChem CID 11858719) has the molecular formula C8H9F3N2O and a molecular weight of 206.17 g/mol. Its IUPAC name is 1-[1,5-dimethyl-3-(trifluoromethyl)pyrazol-4-yl]ethanone.

Molecular Properties

Compound Name1-[1,5-dimethyl-3-(trifluoromethyl)pyrazol-4-yl]ethanone
PubChem CID11858719
Molecular FormulaC8H9F3N2O
Molecular Weight206.17 g/mol
Exact Mass206.07
IUPAC Name1-[1,5-dimethyl-3-(trifluoromethyl)pyrazol-4-yl]ethanone
SMILESCC(=O)c1c(C(F)(F)F)nn(C)c1C
InChIInChI=1S/C8H9F3N2O/c1-4-6(5(2)14)7(8(9,10)11)12-13(4)3/h1-3H3
InChIKeyMPDZBISHDGRQJZ-UHFFFAOYSA-N
XLogP1.95
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.17
LogP ≤ 51.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[1,5-dimethyl-3-(trifluoromethyl)pyrazol-4-yl]ethanone?
The IUPAC name of 1-[1,5-dimethyl-3-(trifluoromethyl)pyrazol-4-yl]ethanone (CID 11858719) is 1-[1,5-dimethyl-3-(trifluoromethyl)pyrazol-4-yl]ethanone.
What is the SMILES notation for 1-[1,5-dimethyl-3-(trifluoromethyl)pyrazol-4-yl]ethanone?
The canonical SMILES for 1-[1,5-dimethyl-3-(trifluoromethyl)pyrazol-4-yl]ethanone is CC(=O)c1c(C(F)(F)F)nn(C)c1C.
What is the InChIKey of 1-[1,5-dimethyl-3-(trifluoromethyl)pyrazol-4-yl]ethanone?
The InChIKey is MPDZBISHDGRQJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9F3N2O/c1-4-6(5(2)14)7(8(9,10)11)12-13(4)3/h1-3H3.
What are the key properties of 1-[1,5-dimethyl-3-(trifluoromethyl)pyrazol-4-yl]ethanone?
1-[1,5-dimethyl-3-(trifluoromethyl)pyrazol-4-yl]ethanone has a molecular weight of 206.17 g/mol, XLogP of 1.95, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1,5-dimethyl-3-(trifluoromethyl)pyrazol-4-yl]ethanone is sourced from PubChem (CID 11858719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).