[5-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrazol-3-yl] acetate

C12H9F3N2O3 — CID 152633542

IUPAC[5-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrazol-3-yl] acetate
SMILESCC(=O)OC1=NN(c2cccc(C(F)(F)F)c2)C(=O)C1
InChIInChI=1S/C12H9F3N2O3/c1-7(18)20-10-6-11(19)17(16-10)9-4-2-3-8(5-9)12(13,14)15/h2-5H,6H2,1H3
InChIKeyZEARSWKZJKDNGV-UHFFFAOYSA-N
MW286.21 g/mol
LogP2.32
Rot. Bonds1

About [5-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrazol-3-yl] acetate

[5-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrazol-3-yl] acetate (PubChem CID 152633542) has the molecular formula C12H9F3N2O3 and a molecular weight of 286.21 g/mol. Its IUPAC name is [5-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrazol-3-yl] acetate.

Molecular Properties

Compound Name[5-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrazol-3-yl] acetate
PubChem CID152633542
Molecular FormulaC12H9F3N2O3
Molecular Weight286.21 g/mol
Exact Mass286.06
IUPAC Name[5-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrazol-3-yl] acetate
SMILESCC(=O)OC1=NN(c2cccc(C(F)(F)F)c2)C(=O)C1
InChIInChI=1S/C12H9F3N2O3/c1-7(18)20-10-6-11(19)17(16-10)9-4-2-3-8(5-9)12(13,14)15/h2-5H,6H2,1H3
InChIKeyZEARSWKZJKDNGV-UHFFFAOYSA-N
XLogP2.32
TPSA58.97 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.21
LogP ≤ 52.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [5-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrazol-3-yl] acetate?
The IUPAC name of [5-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrazol-3-yl] acetate (CID 152633542) is [5-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrazol-3-yl] acetate.
What is the SMILES notation for [5-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrazol-3-yl] acetate?
The canonical SMILES for [5-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrazol-3-yl] acetate is CC(=O)OC1=NN(c2cccc(C(F)(F)F)c2)C(=O)C1.
What is the InChIKey of [5-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrazol-3-yl] acetate?
The InChIKey is ZEARSWKZJKDNGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9F3N2O3/c1-7(18)20-10-6-11(19)17(16-10)9-4-2-3-8(5-9)12(13,14)15/h2-5H,6H2,1H3.
What are the key properties of [5-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrazol-3-yl] acetate?
[5-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrazol-3-yl] acetate has a molecular weight of 286.21 g/mol, XLogP of 2.32, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrazol-3-yl] acetate is sourced from PubChem (CID 152633542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).