ethyl 2-[3-(difluoromethyl)-5-oxo-4,6-dihydrocyclopenta[d]pyrazol-1-yl]acetate

C11H12F2N2O3 — CID 71204585

IUPACethyl 2-[3-(difluoromethyl)-5-oxo-4,6-dihydrocyclopenta[d]pyrazol-1-yl]acetate
SMILESCCOC(=O)Cn1nc(C(F)F)c2c1CC(=O)C2
InChIInChI=1S/C11H12F2N2O3/c1-2-18-9(17)5-15-8-4-6(16)3-7(8)10(14-15)11(12)13/h11H,2-5H2,1H3
InChIKeyQIJSFBPHQLJUFI-UHFFFAOYSA-N
MW258.22 g/mol
LogP1.05
Rot. Bonds4

About ethyl 2-[3-(difluoromethyl)-5-oxo-4,6-dihydrocyclopenta[d]pyrazol-1-yl]acetate

ethyl 2-[3-(difluoromethyl)-5-oxo-4,6-dihydrocyclopenta[d]pyrazol-1-yl]acetate (PubChem CID 71204585) has the molecular formula C11H12F2N2O3 and a molecular weight of 258.22 g/mol. Its IUPAC name is ethyl 2-[3-(difluoromethyl)-5-oxo-4,6-dihydrocyclopenta[d]pyrazol-1-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[3-(difluoromethyl)-5-oxo-4,6-dihydrocyclopenta[d]pyrazol-1-yl]acetate
PubChem CID71204585
Molecular FormulaC11H12F2N2O3
Molecular Weight258.22 g/mol
Exact Mass258.08
IUPAC Nameethyl 2-[3-(difluoromethyl)-5-oxo-4,6-dihydrocyclopenta[d]pyrazol-1-yl]acetate
SMILESCCOC(=O)Cn1nc(C(F)F)c2c1CC(=O)C2
InChIInChI=1S/C11H12F2N2O3/c1-2-18-9(17)5-15-8-4-6(16)3-7(8)10(14-15)11(12)13/h11H,2-5H2,1H3
InChIKeyQIJSFBPHQLJUFI-UHFFFAOYSA-N
XLogP1.05
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.22
LogP ≤ 51.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-(difluoromethyl)-5-oxo-4,6-dihydrocyclopenta[d]pyrazol-1-yl]acetate?
The IUPAC name of ethyl 2-[3-(difluoromethyl)-5-oxo-4,6-dihydrocyclopenta[d]pyrazol-1-yl]acetate (CID 71204585) is ethyl 2-[3-(difluoromethyl)-5-oxo-4,6-dihydrocyclopenta[d]pyrazol-1-yl]acetate.
What is the SMILES notation for ethyl 2-[3-(difluoromethyl)-5-oxo-4,6-dihydrocyclopenta[d]pyrazol-1-yl]acetate?
The canonical SMILES for ethyl 2-[3-(difluoromethyl)-5-oxo-4,6-dihydrocyclopenta[d]pyrazol-1-yl]acetate is CCOC(=O)Cn1nc(C(F)F)c2c1CC(=O)C2.
What is the InChIKey of ethyl 2-[3-(difluoromethyl)-5-oxo-4,6-dihydrocyclopenta[d]pyrazol-1-yl]acetate?
The InChIKey is QIJSFBPHQLJUFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F2N2O3/c1-2-18-9(17)5-15-8-4-6(16)3-7(8)10(14-15)11(12)13/h11H,2-5H2,1H3.
What are the key properties of ethyl 2-[3-(difluoromethyl)-5-oxo-4,6-dihydrocyclopenta[d]pyrazol-1-yl]acetate?
ethyl 2-[3-(difluoromethyl)-5-oxo-4,6-dihydrocyclopenta[d]pyrazol-1-yl]acetate has a molecular weight of 258.22 g/mol, XLogP of 1.05, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-(difluoromethyl)-5-oxo-4,6-dihydrocyclopenta[d]pyrazol-1-yl]acetate is sourced from PubChem (CID 71204585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).