1-[2-(3,3,3-trifluoropropyl)pyrazol-3-yl]ethanone

C8H9F3N2O — CID 118674869

IUPAC1-[2-(3,3,3-trifluoropropyl)pyrazol-3-yl]ethanone
SMILESCC(=O)c1ccnn1CCC(F)(F)F
InChIInChI=1S/C8H9F3N2O/c1-6(14)7-2-4-12-13(7)5-3-8(9,10)11/h2,4H,3,5H2,1H3
InChIKeyVAJVHWIIYOMCNA-UHFFFAOYSA-N
MW206.17 g/mol
LogP2.04
Rot. Bonds3

About 1-[2-(3,3,3-trifluoropropyl)pyrazol-3-yl]ethanone

1-[2-(3,3,3-trifluoropropyl)pyrazol-3-yl]ethanone (PubChem CID 118674869) has the molecular formula C8H9F3N2O and a molecular weight of 206.17 g/mol. Its IUPAC name is 1-[2-(3,3,3-trifluoropropyl)pyrazol-3-yl]ethanone.

Molecular Properties

Compound Name1-[2-(3,3,3-trifluoropropyl)pyrazol-3-yl]ethanone
PubChem CID118674869
Molecular FormulaC8H9F3N2O
Molecular Weight206.17 g/mol
Exact Mass206.07
IUPAC Name1-[2-(3,3,3-trifluoropropyl)pyrazol-3-yl]ethanone
SMILESCC(=O)c1ccnn1CCC(F)(F)F
InChIInChI=1S/C8H9F3N2O/c1-6(14)7-2-4-12-13(7)5-3-8(9,10)11/h2,4H,3,5H2,1H3
InChIKeyVAJVHWIIYOMCNA-UHFFFAOYSA-N
XLogP2.04
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.17
LogP ≤ 52.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(3,3,3-trifluoropropyl)pyrazol-3-yl]ethanone?
The IUPAC name of 1-[2-(3,3,3-trifluoropropyl)pyrazol-3-yl]ethanone (CID 118674869) is 1-[2-(3,3,3-trifluoropropyl)pyrazol-3-yl]ethanone.
What is the SMILES notation for 1-[2-(3,3,3-trifluoropropyl)pyrazol-3-yl]ethanone?
The canonical SMILES for 1-[2-(3,3,3-trifluoropropyl)pyrazol-3-yl]ethanone is CC(=O)c1ccnn1CCC(F)(F)F.
What is the InChIKey of 1-[2-(3,3,3-trifluoropropyl)pyrazol-3-yl]ethanone?
The InChIKey is VAJVHWIIYOMCNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9F3N2O/c1-6(14)7-2-4-12-13(7)5-3-8(9,10)11/h2,4H,3,5H2,1H3.
What are the key properties of 1-[2-(3,3,3-trifluoropropyl)pyrazol-3-yl]ethanone?
1-[2-(3,3,3-trifluoropropyl)pyrazol-3-yl]ethanone has a molecular weight of 206.17 g/mol, XLogP of 2.04, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3,3,3-trifluoropropyl)pyrazol-3-yl]ethanone is sourced from PubChem (CID 118674869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).