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

C11H11F5N2O2 — CID 71204643

IUPACethyl 2-[4,4-difluoro-3-(trifluoromethyl)-5,6-dihydrocyclopenta[c]pyrazol-1-yl]acetate
SMILESCCOC(=O)Cn1nc(C(F)(F)F)c2c1CCC2(F)F
InChIInChI=1S/C11H11F5N2O2/c1-2-20-7(19)5-18-6-3-4-10(12,13)8(6)9(17-18)11(14,15)16/h2-5H2,1H3
InChIKeyMAMVFMKPXWZTQV-UHFFFAOYSA-N
MW298.21 g/mol
LogP2.50
Rot. Bonds3

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

ethyl 2-[4,4-difluoro-3-(trifluoromethyl)-5,6-dihydrocyclopenta[c]pyrazol-1-yl]acetate (PubChem CID 71204643) has the molecular formula C11H11F5N2O2 and a molecular weight of 298.21 g/mol. Its IUPAC name is ethyl 2-[4,4-difluoro-3-(trifluoromethyl)-5,6-dihydrocyclopenta[c]pyrazol-1-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[4,4-difluoro-3-(trifluoromethyl)-5,6-dihydrocyclopenta[c]pyrazol-1-yl]acetate
PubChem CID71204643
Molecular FormulaC11H11F5N2O2
Molecular Weight298.21 g/mol
Exact Mass298.07
IUPAC Nameethyl 2-[4,4-difluoro-3-(trifluoromethyl)-5,6-dihydrocyclopenta[c]pyrazol-1-yl]acetate
SMILESCCOC(=O)Cn1nc(C(F)(F)F)c2c1CCC2(F)F
InChIInChI=1S/C11H11F5N2O2/c1-2-20-7(19)5-18-6-3-4-10(12,13)8(6)9(17-18)11(14,15)16/h2-5H2,1H3
InChIKeyMAMVFMKPXWZTQV-UHFFFAOYSA-N
XLogP2.50
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.21
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4,4-difluoro-3-(trifluoromethyl)-5,6-dihydrocyclopenta[c]pyrazol-1-yl]acetate?
The IUPAC name of ethyl 2-[4,4-difluoro-3-(trifluoromethyl)-5,6-dihydrocyclopenta[c]pyrazol-1-yl]acetate (CID 71204643) is ethyl 2-[4,4-difluoro-3-(trifluoromethyl)-5,6-dihydrocyclopenta[c]pyrazol-1-yl]acetate.
What is the SMILES notation for ethyl 2-[4,4-difluoro-3-(trifluoromethyl)-5,6-dihydrocyclopenta[c]pyrazol-1-yl]acetate?
The canonical SMILES for ethyl 2-[4,4-difluoro-3-(trifluoromethyl)-5,6-dihydrocyclopenta[c]pyrazol-1-yl]acetate is CCOC(=O)Cn1nc(C(F)(F)F)c2c1CCC2(F)F.
What is the InChIKey of ethyl 2-[4,4-difluoro-3-(trifluoromethyl)-5,6-dihydrocyclopenta[c]pyrazol-1-yl]acetate?
The InChIKey is MAMVFMKPXWZTQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11F5N2O2/c1-2-20-7(19)5-18-6-3-4-10(12,13)8(6)9(17-18)11(14,15)16/h2-5H2,1H3.
What are the key properties of ethyl 2-[4,4-difluoro-3-(trifluoromethyl)-5,6-dihydrocyclopenta[c]pyrazol-1-yl]acetate?
ethyl 2-[4,4-difluoro-3-(trifluoromethyl)-5,6-dihydrocyclopenta[c]pyrazol-1-yl]acetate has a molecular weight of 298.21 g/mol, XLogP of 2.50, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4,4-difluoro-3-(trifluoromethyl)-5,6-dihydrocyclopenta[c]pyrazol-1-yl]acetate is sourced from PubChem (CID 71204643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).