ethyl 2-[3-(trifluoromethyl)-1,4,5,6-tetrahydrocyclopenta[c]pyrazol-4-yl]acetate

C11H13F3N2O2 — CID 71185076

IUPACethyl 2-[3-(trifluoromethyl)-1,4,5,6-tetrahydrocyclopenta[c]pyrazol-4-yl]acetate
SMILESCCOC(=O)CC1CCc2[nH]nc(C(F)(F)F)c21
InChIInChI=1S/C11H13F3N2O2/c1-2-18-8(17)5-6-3-4-7-9(6)10(16-15-7)11(12,13)14/h6H,2-5H2,1H3,(H,15,16)
InChIKeyFPGFLHTUNLIYQR-UHFFFAOYSA-N
MW262.23 g/mol
LogP2.41
Rot. Bonds3

About ethyl 2-[3-(trifluoromethyl)-1,4,5,6-tetrahydrocyclopenta[c]pyrazol-4-yl]acetate

ethyl 2-[3-(trifluoromethyl)-1,4,5,6-tetrahydrocyclopenta[c]pyrazol-4-yl]acetate (PubChem CID 71185076) has the molecular formula C11H13F3N2O2 and a molecular weight of 262.23 g/mol. Its IUPAC name is ethyl 2-[3-(trifluoromethyl)-1,4,5,6-tetrahydrocyclopenta[c]pyrazol-4-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[3-(trifluoromethyl)-1,4,5,6-tetrahydrocyclopenta[c]pyrazol-4-yl]acetate
PubChem CID71185076
Molecular FormulaC11H13F3N2O2
Molecular Weight262.23 g/mol
Exact Mass262.09
IUPAC Nameethyl 2-[3-(trifluoromethyl)-1,4,5,6-tetrahydrocyclopenta[c]pyrazol-4-yl]acetate
SMILESCCOC(=O)CC1CCc2[nH]nc(C(F)(F)F)c21
InChIInChI=1S/C11H13F3N2O2/c1-2-18-8(17)5-6-3-4-7-9(6)10(16-15-7)11(12,13)14/h6H,2-5H2,1H3,(H,15,16)
InChIKeyFPGFLHTUNLIYQR-UHFFFAOYSA-N
XLogP2.41
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.23
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-(trifluoromethyl)-1,4,5,6-tetrahydrocyclopenta[c]pyrazol-4-yl]acetate?
The IUPAC name of ethyl 2-[3-(trifluoromethyl)-1,4,5,6-tetrahydrocyclopenta[c]pyrazol-4-yl]acetate (CID 71185076) is ethyl 2-[3-(trifluoromethyl)-1,4,5,6-tetrahydrocyclopenta[c]pyrazol-4-yl]acetate.
What is the SMILES notation for ethyl 2-[3-(trifluoromethyl)-1,4,5,6-tetrahydrocyclopenta[c]pyrazol-4-yl]acetate?
The canonical SMILES for ethyl 2-[3-(trifluoromethyl)-1,4,5,6-tetrahydrocyclopenta[c]pyrazol-4-yl]acetate is CCOC(=O)CC1CCc2[nH]nc(C(F)(F)F)c21.
What is the InChIKey of ethyl 2-[3-(trifluoromethyl)-1,4,5,6-tetrahydrocyclopenta[c]pyrazol-4-yl]acetate?
The InChIKey is FPGFLHTUNLIYQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13F3N2O2/c1-2-18-8(17)5-6-3-4-7-9(6)10(16-15-7)11(12,13)14/h6H,2-5H2,1H3,(H,15,16).
What are the key properties of ethyl 2-[3-(trifluoromethyl)-1,4,5,6-tetrahydrocyclopenta[c]pyrazol-4-yl]acetate?
ethyl 2-[3-(trifluoromethyl)-1,4,5,6-tetrahydrocyclopenta[c]pyrazol-4-yl]acetate has a molecular weight of 262.23 g/mol, XLogP of 2.41, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-(trifluoromethyl)-1,4,5,6-tetrahydrocyclopenta[c]pyrazol-4-yl]acetate is sourced from PubChem (CID 71185076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).