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

C11H12F4N2O2 — CID 90150166

IUPACethyl 2-[3-(difluoromethyl)-5,5-difluoro-4,6-dihydrocyclopenta[d]pyrazol-1-yl]acetate
SMILESCCOC(=O)Cn1nc(C(F)F)c2c1CC(F)(F)C2
InChIInChI=1S/C11H12F4N2O2/c1-2-19-8(18)5-17-7-4-11(14,15)3-6(7)9(16-17)10(12)13/h10H,2-5H2,1H3
InChIKeyBPLLSHPEQWJPPB-UHFFFAOYSA-N
MW280.22 g/mol
LogP2.12
Rot. Bonds4

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

ethyl 2-[3-(difluoromethyl)-5,5-difluoro-4,6-dihydrocyclopenta[d]pyrazol-1-yl]acetate (PubChem CID 90150166) has the molecular formula C11H12F4N2O2 and a molecular weight of 280.22 g/mol. Its IUPAC name is ethyl 2-[3-(difluoromethyl)-5,5-difluoro-4,6-dihydrocyclopenta[d]pyrazol-1-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[3-(difluoromethyl)-5,5-difluoro-4,6-dihydrocyclopenta[d]pyrazol-1-yl]acetate
PubChem CID90150166
Molecular FormulaC11H12F4N2O2
Molecular Weight280.22 g/mol
Exact Mass280.08
IUPAC Nameethyl 2-[3-(difluoromethyl)-5,5-difluoro-4,6-dihydrocyclopenta[d]pyrazol-1-yl]acetate
SMILESCCOC(=O)Cn1nc(C(F)F)c2c1CC(F)(F)C2
InChIInChI=1S/C11H12F4N2O2/c1-2-19-8(18)5-17-7-4-11(14,15)3-6(7)9(16-17)10(12)13/h10H,2-5H2,1H3
InChIKeyBPLLSHPEQWJPPB-UHFFFAOYSA-N
XLogP2.12
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.22
LogP ≤ 52.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-(difluoromethyl)-5,5-difluoro-4,6-dihydrocyclopenta[d]pyrazol-1-yl]acetate?
The IUPAC name of ethyl 2-[3-(difluoromethyl)-5,5-difluoro-4,6-dihydrocyclopenta[d]pyrazol-1-yl]acetate (CID 90150166) is ethyl 2-[3-(difluoromethyl)-5,5-difluoro-4,6-dihydrocyclopenta[d]pyrazol-1-yl]acetate.
What is the SMILES notation for ethyl 2-[3-(difluoromethyl)-5,5-difluoro-4,6-dihydrocyclopenta[d]pyrazol-1-yl]acetate?
The canonical SMILES for ethyl 2-[3-(difluoromethyl)-5,5-difluoro-4,6-dihydrocyclopenta[d]pyrazol-1-yl]acetate is CCOC(=O)Cn1nc(C(F)F)c2c1CC(F)(F)C2.
What is the InChIKey of ethyl 2-[3-(difluoromethyl)-5,5-difluoro-4,6-dihydrocyclopenta[d]pyrazol-1-yl]acetate?
The InChIKey is BPLLSHPEQWJPPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F4N2O2/c1-2-19-8(18)5-17-7-4-11(14,15)3-6(7)9(16-17)10(12)13/h10H,2-5H2,1H3.
What are the key properties of ethyl 2-[3-(difluoromethyl)-5,5-difluoro-4,6-dihydrocyclopenta[d]pyrazol-1-yl]acetate?
ethyl 2-[3-(difluoromethyl)-5,5-difluoro-4,6-dihydrocyclopenta[d]pyrazol-1-yl]acetate has a molecular weight of 280.22 g/mol, XLogP of 2.12, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-(difluoromethyl)-5,5-difluoro-4,6-dihydrocyclopenta[d]pyrazol-1-yl]acetate is sourced from PubChem (CID 90150166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).