ethyl 2-[5-(trifluoromethyl)-1H-pyrazol-4-yl]acetate

C8H9F3N2O2 — CID 118344738

IUPACethyl 2-[5-(trifluoromethyl)-1H-pyrazol-4-yl]acetate
SMILESCCOC(=O)Cc1cn[nH]c1C(F)(F)F
InChIInChI=1S/C8H9F3N2O2/c1-2-15-6(14)3-5-4-12-13-7(5)8(9,10)11/h4H,2-3H2,1H3,(H,12,13)
InChIKeyATFHBKSXGHVTTA-UHFFFAOYSA-N
MW222.17 g/mol
LogP1.53
Rot. Bonds3

About ethyl 2-[5-(trifluoromethyl)-1H-pyrazol-4-yl]acetate

ethyl 2-[5-(trifluoromethyl)-1H-pyrazol-4-yl]acetate (PubChem CID 118344738) has the molecular formula C8H9F3N2O2 and a molecular weight of 222.17 g/mol. Its IUPAC name is ethyl 2-[5-(trifluoromethyl)-1H-pyrazol-4-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[5-(trifluoromethyl)-1H-pyrazol-4-yl]acetate
PubChem CID118344738
Molecular FormulaC8H9F3N2O2
Molecular Weight222.17 g/mol
Exact Mass222.06
IUPAC Nameethyl 2-[5-(trifluoromethyl)-1H-pyrazol-4-yl]acetate
SMILESCCOC(=O)Cc1cn[nH]c1C(F)(F)F
InChIInChI=1S/C8H9F3N2O2/c1-2-15-6(14)3-5-4-12-13-7(5)8(9,10)11/h4H,2-3H2,1H3,(H,12,13)
InChIKeyATFHBKSXGHVTTA-UHFFFAOYSA-N
XLogP1.53
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.17
LogP ≤ 51.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[5-(trifluoromethyl)-1H-pyrazol-4-yl]acetate?
The IUPAC name of ethyl 2-[5-(trifluoromethyl)-1H-pyrazol-4-yl]acetate (CID 118344738) is ethyl 2-[5-(trifluoromethyl)-1H-pyrazol-4-yl]acetate.
What is the SMILES notation for ethyl 2-[5-(trifluoromethyl)-1H-pyrazol-4-yl]acetate?
The canonical SMILES for ethyl 2-[5-(trifluoromethyl)-1H-pyrazol-4-yl]acetate is CCOC(=O)Cc1cn[nH]c1C(F)(F)F.
What is the InChIKey of ethyl 2-[5-(trifluoromethyl)-1H-pyrazol-4-yl]acetate?
The InChIKey is ATFHBKSXGHVTTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9F3N2O2/c1-2-15-6(14)3-5-4-12-13-7(5)8(9,10)11/h4H,2-3H2,1H3,(H,12,13).
What are the key properties of ethyl 2-[5-(trifluoromethyl)-1H-pyrazol-4-yl]acetate?
ethyl 2-[5-(trifluoromethyl)-1H-pyrazol-4-yl]acetate has a molecular weight of 222.17 g/mol, XLogP of 1.53, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[5-(trifluoromethyl)-1H-pyrazol-4-yl]acetate is sourced from PubChem (CID 118344738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).