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

C8H9F3N2O — CID 59942312

IUPAC1-[1,3-dimethyl-4-(trifluoromethyl)pyrazol-5-yl]ethanone
SMILESCC(=O)c1c(C(F)(F)F)c(C)nn1C
InChIInChI=1S/C8H9F3N2O/c1-4-6(8(9,10)11)7(5(2)14)13(3)12-4/h1-3H3
InChIKeyQXZFNTCAAQKEJG-UHFFFAOYSA-N
MW206.17 g/mol
LogP1.95
Rot. Bonds1

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

1-[1,3-dimethyl-4-(trifluoromethyl)pyrazol-5-yl]ethanone (PubChem CID 59942312) has the molecular formula C8H9F3N2O and a molecular weight of 206.17 g/mol. Its IUPAC name is 1-[1,3-dimethyl-4-(trifluoromethyl)pyrazol-5-yl]ethanone.

Molecular Properties

Compound Name1-[1,3-dimethyl-4-(trifluoromethyl)pyrazol-5-yl]ethanone
PubChem CID59942312
Molecular FormulaC8H9F3N2O
Molecular Weight206.17 g/mol
Exact Mass206.07
IUPAC Name1-[1,3-dimethyl-4-(trifluoromethyl)pyrazol-5-yl]ethanone
SMILESCC(=O)c1c(C(F)(F)F)c(C)nn1C
InChIInChI=1S/C8H9F3N2O/c1-4-6(8(9,10)11)7(5(2)14)13(3)12-4/h1-3H3
InChIKeyQXZFNTCAAQKEJG-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-[1,3-dimethyl-4-(trifluoromethyl)pyrazol-5-yl]ethanone?
The IUPAC name of 1-[1,3-dimethyl-4-(trifluoromethyl)pyrazol-5-yl]ethanone (CID 59942312) is 1-[1,3-dimethyl-4-(trifluoromethyl)pyrazol-5-yl]ethanone.
What is the SMILES notation for 1-[1,3-dimethyl-4-(trifluoromethyl)pyrazol-5-yl]ethanone?
The canonical SMILES for 1-[1,3-dimethyl-4-(trifluoromethyl)pyrazol-5-yl]ethanone is CC(=O)c1c(C(F)(F)F)c(C)nn1C.
What is the InChIKey of 1-[1,3-dimethyl-4-(trifluoromethyl)pyrazol-5-yl]ethanone?
The InChIKey is QXZFNTCAAQKEJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9F3N2O/c1-4-6(8(9,10)11)7(5(2)14)13(3)12-4/h1-3H3.
What are the key properties of 1-[1,3-dimethyl-4-(trifluoromethyl)pyrazol-5-yl]ethanone?
1-[1,3-dimethyl-4-(trifluoromethyl)pyrazol-5-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-[1,3-dimethyl-4-(trifluoromethyl)pyrazol-5-yl]ethanone is sourced from PubChem (CID 59942312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).