ethyl 2-[6-oxo-3-(trifluoromethyl)-4,5-dihydro-2H-cyclopenta[c]pyrazol-4-yl]acetate

C11H11F3N2O3 — CID 71185287

IUPACethyl 2-[6-oxo-3-(trifluoromethyl)-4,5-dihydro-2H-cyclopenta[c]pyrazol-4-yl]acetate
SMILESCCOC(=O)CC1CC(=O)c2n[nH]c(C(F)(F)F)c21
InChIInChI=1S/C11H11F3N2O3/c1-2-19-7(18)4-5-3-6(17)9-8(5)10(16-15-9)11(12,13)14/h5H,2-4H2,1H3,(H,15,16)
InChIKeyULPRBOAGFYBXJX-UHFFFAOYSA-N
MW276.21 g/mol
LogP2.05
Rot. Bonds3

About ethyl 2-[6-oxo-3-(trifluoromethyl)-4,5-dihydro-2H-cyclopenta[c]pyrazol-4-yl]acetate

ethyl 2-[6-oxo-3-(trifluoromethyl)-4,5-dihydro-2H-cyclopenta[c]pyrazol-4-yl]acetate (PubChem CID 71185287) has the molecular formula C11H11F3N2O3 and a molecular weight of 276.21 g/mol. Its IUPAC name is ethyl 2-[6-oxo-3-(trifluoromethyl)-4,5-dihydro-2H-cyclopenta[c]pyrazol-4-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[6-oxo-3-(trifluoromethyl)-4,5-dihydro-2H-cyclopenta[c]pyrazol-4-yl]acetate
PubChem CID71185287
Molecular FormulaC11H11F3N2O3
Molecular Weight276.21 g/mol
Exact Mass276.07
IUPAC Nameethyl 2-[6-oxo-3-(trifluoromethyl)-4,5-dihydro-2H-cyclopenta[c]pyrazol-4-yl]acetate
SMILESCCOC(=O)CC1CC(=O)c2n[nH]c(C(F)(F)F)c21
InChIInChI=1S/C11H11F3N2O3/c1-2-19-7(18)4-5-3-6(17)9-8(5)10(16-15-9)11(12,13)14/h5H,2-4H2,1H3,(H,15,16)
InChIKeyULPRBOAGFYBXJX-UHFFFAOYSA-N
XLogP2.05
TPSA72.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.21
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[6-oxo-3-(trifluoromethyl)-4,5-dihydro-2H-cyclopenta[c]pyrazol-4-yl]acetate?
The IUPAC name of ethyl 2-[6-oxo-3-(trifluoromethyl)-4,5-dihydro-2H-cyclopenta[c]pyrazol-4-yl]acetate (CID 71185287) is ethyl 2-[6-oxo-3-(trifluoromethyl)-4,5-dihydro-2H-cyclopenta[c]pyrazol-4-yl]acetate.
What is the SMILES notation for ethyl 2-[6-oxo-3-(trifluoromethyl)-4,5-dihydro-2H-cyclopenta[c]pyrazol-4-yl]acetate?
The canonical SMILES for ethyl 2-[6-oxo-3-(trifluoromethyl)-4,5-dihydro-2H-cyclopenta[c]pyrazol-4-yl]acetate is CCOC(=O)CC1CC(=O)c2n[nH]c(C(F)(F)F)c21.
What is the InChIKey of ethyl 2-[6-oxo-3-(trifluoromethyl)-4,5-dihydro-2H-cyclopenta[c]pyrazol-4-yl]acetate?
The InChIKey is ULPRBOAGFYBXJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11F3N2O3/c1-2-19-7(18)4-5-3-6(17)9-8(5)10(16-15-9)11(12,13)14/h5H,2-4H2,1H3,(H,15,16).
What are the key properties of ethyl 2-[6-oxo-3-(trifluoromethyl)-4,5-dihydro-2H-cyclopenta[c]pyrazol-4-yl]acetate?
ethyl 2-[6-oxo-3-(trifluoromethyl)-4,5-dihydro-2H-cyclopenta[c]pyrazol-4-yl]acetate has a molecular weight of 276.21 g/mol, XLogP of 2.05, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[6-oxo-3-(trifluoromethyl)-4,5-dihydro-2H-cyclopenta[c]pyrazol-4-yl]acetate is sourced from PubChem (CID 71185287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).