1-[1-ethyl-5-(trifluoromethyl)pyrazol-3-yl]ethanone

C8H9F3N2O — CID 105458344

IUPAC1-[1-ethyl-5-(trifluoromethyl)pyrazol-3-yl]ethanone
SMILESCCn1nc(C(C)=O)cc1C(F)(F)F
InChIInChI=1S/C8H9F3N2O/c1-3-13-7(8(9,10)11)4-6(12-13)5(2)14/h4H,3H2,1-2H3
InChIKeyWJTKASJFGNTKEC-UHFFFAOYSA-N
MW206.17 g/mol
LogP2.12
Rot. Bonds2

About 1-[1-ethyl-5-(trifluoromethyl)pyrazol-3-yl]ethanone

1-[1-ethyl-5-(trifluoromethyl)pyrazol-3-yl]ethanone (PubChem CID 105458344) has the molecular formula C8H9F3N2O and a molecular weight of 206.17 g/mol. Its IUPAC name is 1-[1-ethyl-5-(trifluoromethyl)pyrazol-3-yl]ethanone.

Molecular Properties

Compound Name1-[1-ethyl-5-(trifluoromethyl)pyrazol-3-yl]ethanone
PubChem CID105458344
Molecular FormulaC8H9F3N2O
Molecular Weight206.17 g/mol
Exact Mass206.07
IUPAC Name1-[1-ethyl-5-(trifluoromethyl)pyrazol-3-yl]ethanone
SMILESCCn1nc(C(C)=O)cc1C(F)(F)F
InChIInChI=1S/C8H9F3N2O/c1-3-13-7(8(9,10)11)4-6(12-13)5(2)14/h4H,3H2,1-2H3
InChIKeyWJTKASJFGNTKEC-UHFFFAOYSA-N
XLogP2.12
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.17
LogP ≤ 52.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[1-ethyl-5-(trifluoromethyl)pyrazol-3-yl]ethanone?
The IUPAC name of 1-[1-ethyl-5-(trifluoromethyl)pyrazol-3-yl]ethanone (CID 105458344) is 1-[1-ethyl-5-(trifluoromethyl)pyrazol-3-yl]ethanone.
What is the SMILES notation for 1-[1-ethyl-5-(trifluoromethyl)pyrazol-3-yl]ethanone?
The canonical SMILES for 1-[1-ethyl-5-(trifluoromethyl)pyrazol-3-yl]ethanone is CCn1nc(C(C)=O)cc1C(F)(F)F.
What is the InChIKey of 1-[1-ethyl-5-(trifluoromethyl)pyrazol-3-yl]ethanone?
The InChIKey is WJTKASJFGNTKEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9F3N2O/c1-3-13-7(8(9,10)11)4-6(12-13)5(2)14/h4H,3H2,1-2H3.
What are the key properties of 1-[1-ethyl-5-(trifluoromethyl)pyrazol-3-yl]ethanone?
1-[1-ethyl-5-(trifluoromethyl)pyrazol-3-yl]ethanone has a molecular weight of 206.17 g/mol, XLogP of 2.12, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-ethyl-5-(trifluoromethyl)pyrazol-3-yl]ethanone is sourced from PubChem (CID 105458344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).