ethyl 2-[6,6-difluoro-3-(trifluoromethyl)-4,5-dihydro-1H-cyclopenta[d]pyrazol-4-yl]acetate

C11H11F5N2O2 — CID 71185234

IUPACethyl 2-[6,6-difluoro-3-(trifluoromethyl)-4,5-dihydro-1H-cyclopenta[d]pyrazol-4-yl]acetate
SMILESCCOC(=O)CC1CC(F)(F)c2[nH]nc(C(F)(F)F)c21
InChIInChI=1S/C11H11F5N2O2/c1-2-20-6(19)3-5-4-10(12,13)8-7(5)9(18-17-8)11(14,15)16/h5H,2-4H2,1H3,(H,17,18)
InChIKeyCNFYJKYKVVUCET-UHFFFAOYSA-N
MW298.21 g/mol
LogP2.96
Rot. Bonds3

About ethyl 2-[6,6-difluoro-3-(trifluoromethyl)-4,5-dihydro-1H-cyclopenta[d]pyrazol-4-yl]acetate

ethyl 2-[6,6-difluoro-3-(trifluoromethyl)-4,5-dihydro-1H-cyclopenta[d]pyrazol-4-yl]acetate (PubChem CID 71185234) has the molecular formula C11H11F5N2O2 and a molecular weight of 298.21 g/mol. Its IUPAC name is ethyl 2-[6,6-difluoro-3-(trifluoromethyl)-4,5-dihydro-1H-cyclopenta[d]pyrazol-4-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[6,6-difluoro-3-(trifluoromethyl)-4,5-dihydro-1H-cyclopenta[d]pyrazol-4-yl]acetate
PubChem CID71185234
Molecular FormulaC11H11F5N2O2
Molecular Weight298.21 g/mol
Exact Mass298.07
IUPAC Nameethyl 2-[6,6-difluoro-3-(trifluoromethyl)-4,5-dihydro-1H-cyclopenta[d]pyrazol-4-yl]acetate
SMILESCCOC(=O)CC1CC(F)(F)c2[nH]nc(C(F)(F)F)c21
InChIInChI=1S/C11H11F5N2O2/c1-2-20-6(19)3-5-4-10(12,13)8-7(5)9(18-17-8)11(14,15)16/h5H,2-4H2,1H3,(H,17,18)
InChIKeyCNFYJKYKVVUCET-UHFFFAOYSA-N
XLogP2.96
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.21
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[6,6-difluoro-3-(trifluoromethyl)-4,5-dihydro-1H-cyclopenta[d]pyrazol-4-yl]acetate?
The IUPAC name of ethyl 2-[6,6-difluoro-3-(trifluoromethyl)-4,5-dihydro-1H-cyclopenta[d]pyrazol-4-yl]acetate (CID 71185234) is ethyl 2-[6,6-difluoro-3-(trifluoromethyl)-4,5-dihydro-1H-cyclopenta[d]pyrazol-4-yl]acetate.
What is the SMILES notation for ethyl 2-[6,6-difluoro-3-(trifluoromethyl)-4,5-dihydro-1H-cyclopenta[d]pyrazol-4-yl]acetate?
The canonical SMILES for ethyl 2-[6,6-difluoro-3-(trifluoromethyl)-4,5-dihydro-1H-cyclopenta[d]pyrazol-4-yl]acetate is CCOC(=O)CC1CC(F)(F)c2[nH]nc(C(F)(F)F)c21.
What is the InChIKey of ethyl 2-[6,6-difluoro-3-(trifluoromethyl)-4,5-dihydro-1H-cyclopenta[d]pyrazol-4-yl]acetate?
The InChIKey is CNFYJKYKVVUCET-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11F5N2O2/c1-2-20-6(19)3-5-4-10(12,13)8-7(5)9(18-17-8)11(14,15)16/h5H,2-4H2,1H3,(H,17,18).
What are the key properties of ethyl 2-[6,6-difluoro-3-(trifluoromethyl)-4,5-dihydro-1H-cyclopenta[d]pyrazol-4-yl]acetate?
ethyl 2-[6,6-difluoro-3-(trifluoromethyl)-4,5-dihydro-1H-cyclopenta[d]pyrazol-4-yl]acetate has a molecular weight of 298.21 g/mol, XLogP of 2.96, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[6,6-difluoro-3-(trifluoromethyl)-4,5-dihydro-1H-cyclopenta[d]pyrazol-4-yl]acetate is sourced from PubChem (CID 71185234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).