ethyl 2-[4-oxo-3-(trifluoromethyl)-6,7-dihydro-5H-indazol-1-yl]acetate

C12H13F3N2O3 — CID 71186891

IUPACethyl 2-[4-oxo-3-(trifluoromethyl)-6,7-dihydro-5H-indazol-1-yl]acetate
SMILESCCOC(=O)Cn1nc(C(F)(F)F)c2c1CCCC2=O
InChIInChI=1S/C12H13F3N2O3/c1-2-20-9(19)6-17-7-4-3-5-8(18)10(7)11(16-17)12(13,14)15/h2-6H2,1H3
InChIKeyYHOJIPDCCUMHAJ-UHFFFAOYSA-N
MW290.24 g/mol
LogP1.98
Rot. Bonds3

About ethyl 2-[4-oxo-3-(trifluoromethyl)-6,7-dihydro-5H-indazol-1-yl]acetate

ethyl 2-[4-oxo-3-(trifluoromethyl)-6,7-dihydro-5H-indazol-1-yl]acetate (PubChem CID 71186891) has the molecular formula C12H13F3N2O3 and a molecular weight of 290.24 g/mol. Its IUPAC name is ethyl 2-[4-oxo-3-(trifluoromethyl)-6,7-dihydro-5H-indazol-1-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[4-oxo-3-(trifluoromethyl)-6,7-dihydro-5H-indazol-1-yl]acetate
PubChem CID71186891
Molecular FormulaC12H13F3N2O3
Molecular Weight290.24 g/mol
Exact Mass290.09
IUPAC Nameethyl 2-[4-oxo-3-(trifluoromethyl)-6,7-dihydro-5H-indazol-1-yl]acetate
SMILESCCOC(=O)Cn1nc(C(F)(F)F)c2c1CCCC2=O
InChIInChI=1S/C12H13F3N2O3/c1-2-20-9(19)6-17-7-4-3-5-8(18)10(7)11(16-17)12(13,14)15/h2-6H2,1H3
InChIKeyYHOJIPDCCUMHAJ-UHFFFAOYSA-N
XLogP1.98
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.24
LogP ≤ 51.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-oxo-3-(trifluoromethyl)-6,7-dihydro-5H-indazol-1-yl]acetate?
The IUPAC name of ethyl 2-[4-oxo-3-(trifluoromethyl)-6,7-dihydro-5H-indazol-1-yl]acetate (CID 71186891) is ethyl 2-[4-oxo-3-(trifluoromethyl)-6,7-dihydro-5H-indazol-1-yl]acetate.
What is the SMILES notation for ethyl 2-[4-oxo-3-(trifluoromethyl)-6,7-dihydro-5H-indazol-1-yl]acetate?
The canonical SMILES for ethyl 2-[4-oxo-3-(trifluoromethyl)-6,7-dihydro-5H-indazol-1-yl]acetate is CCOC(=O)Cn1nc(C(F)(F)F)c2c1CCCC2=O.
What is the InChIKey of ethyl 2-[4-oxo-3-(trifluoromethyl)-6,7-dihydro-5H-indazol-1-yl]acetate?
The InChIKey is YHOJIPDCCUMHAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F3N2O3/c1-2-20-9(19)6-17-7-4-3-5-8(18)10(7)11(16-17)12(13,14)15/h2-6H2,1H3.
What are the key properties of ethyl 2-[4-oxo-3-(trifluoromethyl)-6,7-dihydro-5H-indazol-1-yl]acetate?
ethyl 2-[4-oxo-3-(trifluoromethyl)-6,7-dihydro-5H-indazol-1-yl]acetate has a molecular weight of 290.24 g/mol, XLogP of 1.98, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-oxo-3-(trifluoromethyl)-6,7-dihydro-5H-indazol-1-yl]acetate is sourced from PubChem (CID 71186891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).