ethyl 2-[3-oxo-5-(trifluoromethyl)-1H-pyrazol-2-yl]acetate

C8H9F3N2O3 — CID 4766909

IUPACethyl 2-[3-oxo-5-(trifluoromethyl)-1H-pyrazol-2-yl]acetate
SMILESCCOC(=O)Cn1[nH]c(C(F)(F)F)cc1=O
InChIInChI=1S/C8H9F3N2O3/c1-2-16-7(15)4-13-6(14)3-5(12-13)8(9,10)11/h3,12H,2,4H2,1H3
InChIKeyYTNCMVHPXIYCKR-UHFFFAOYSA-N
MW238.16 g/mol
LogP0.76
Rot. Bonds3

About ethyl 2-[3-oxo-5-(trifluoromethyl)-1H-pyrazol-2-yl]acetate

ethyl 2-[3-oxo-5-(trifluoromethyl)-1H-pyrazol-2-yl]acetate (PubChem CID 4766909) has the molecular formula C8H9F3N2O3 and a molecular weight of 238.16 g/mol. Its IUPAC name is ethyl 2-[3-oxo-5-(trifluoromethyl)-1H-pyrazol-2-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[3-oxo-5-(trifluoromethyl)-1H-pyrazol-2-yl]acetate
PubChem CID4766909
Molecular FormulaC8H9F3N2O3
Molecular Weight238.16 g/mol
Exact Mass238.06
IUPAC Nameethyl 2-[3-oxo-5-(trifluoromethyl)-1H-pyrazol-2-yl]acetate
SMILESCCOC(=O)Cn1[nH]c(C(F)(F)F)cc1=O
InChIInChI=1S/C8H9F3N2O3/c1-2-16-7(15)4-13-6(14)3-5(12-13)8(9,10)11/h3,12H,2,4H2,1H3
InChIKeyYTNCMVHPXIYCKR-UHFFFAOYSA-N
XLogP0.76
TPSA64.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.16
LogP ≤ 50.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-oxo-5-(trifluoromethyl)-1H-pyrazol-2-yl]acetate?
The IUPAC name of ethyl 2-[3-oxo-5-(trifluoromethyl)-1H-pyrazol-2-yl]acetate (CID 4766909) is ethyl 2-[3-oxo-5-(trifluoromethyl)-1H-pyrazol-2-yl]acetate.
What is the SMILES notation for ethyl 2-[3-oxo-5-(trifluoromethyl)-1H-pyrazol-2-yl]acetate?
The canonical SMILES for ethyl 2-[3-oxo-5-(trifluoromethyl)-1H-pyrazol-2-yl]acetate is CCOC(=O)Cn1[nH]c(C(F)(F)F)cc1=O.
What is the InChIKey of ethyl 2-[3-oxo-5-(trifluoromethyl)-1H-pyrazol-2-yl]acetate?
The InChIKey is YTNCMVHPXIYCKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9F3N2O3/c1-2-16-7(15)4-13-6(14)3-5(12-13)8(9,10)11/h3,12H,2,4H2,1H3.
What are the key properties of ethyl 2-[3-oxo-5-(trifluoromethyl)-1H-pyrazol-2-yl]acetate?
ethyl 2-[3-oxo-5-(trifluoromethyl)-1H-pyrazol-2-yl]acetate has a molecular weight of 238.16 g/mol, XLogP of 0.76, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-oxo-5-(trifluoromethyl)-1H-pyrazol-2-yl]acetate is sourced from PubChem (CID 4766909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).