ethyl 7-oxo-1-(2,2,2-trifluoroethyl)-5,6-dihydro-4H-indazole-3-carboxylate

C12H13F3N2O3 — CID 45140574

IUPACethyl 7-oxo-1-(2,2,2-trifluoroethyl)-5,6-dihydro-4H-indazole-3-carboxylate
SMILESCCOC(=O)c1nn(CC(F)(F)F)c2c1CCCC2=O
InChIInChI=1S/C12H13F3N2O3/c1-2-20-11(19)9-7-4-3-5-8(18)10(7)17(16-9)6-12(13,14)15/h2-6H2,1H3
InChIKeyYKPJPZGYJLZQOS-UHFFFAOYSA-N
MW290.24 g/mol
LogP2.14
Rot. Bonds3

About ethyl 7-oxo-1-(2,2,2-trifluoroethyl)-5,6-dihydro-4H-indazole-3-carboxylate

ethyl 7-oxo-1-(2,2,2-trifluoroethyl)-5,6-dihydro-4H-indazole-3-carboxylate (PubChem CID 45140574) has the molecular formula C12H13F3N2O3 and a molecular weight of 290.24 g/mol. Its IUPAC name is ethyl 7-oxo-1-(2,2,2-trifluoroethyl)-5,6-dihydro-4H-indazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 7-oxo-1-(2,2,2-trifluoroethyl)-5,6-dihydro-4H-indazole-3-carboxylate
PubChem CID45140574
Molecular FormulaC12H13F3N2O3
Molecular Weight290.24 g/mol
Exact Mass290.09
IUPAC Nameethyl 7-oxo-1-(2,2,2-trifluoroethyl)-5,6-dihydro-4H-indazole-3-carboxylate
SMILESCCOC(=O)c1nn(CC(F)(F)F)c2c1CCCC2=O
InChIInChI=1S/C12H13F3N2O3/c1-2-20-11(19)9-7-4-3-5-8(18)10(7)17(16-9)6-12(13,14)15/h2-6H2,1H3
InChIKeyYKPJPZGYJLZQOS-UHFFFAOYSA-N
XLogP2.14
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 ≤ 52.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 7-oxo-1-(2,2,2-trifluoroethyl)-5,6-dihydro-4H-indazole-3-carboxylate?
The IUPAC name of ethyl 7-oxo-1-(2,2,2-trifluoroethyl)-5,6-dihydro-4H-indazole-3-carboxylate (CID 45140574) is ethyl 7-oxo-1-(2,2,2-trifluoroethyl)-5,6-dihydro-4H-indazole-3-carboxylate.
What is the SMILES notation for ethyl 7-oxo-1-(2,2,2-trifluoroethyl)-5,6-dihydro-4H-indazole-3-carboxylate?
The canonical SMILES for ethyl 7-oxo-1-(2,2,2-trifluoroethyl)-5,6-dihydro-4H-indazole-3-carboxylate is CCOC(=O)c1nn(CC(F)(F)F)c2c1CCCC2=O.
What is the InChIKey of ethyl 7-oxo-1-(2,2,2-trifluoroethyl)-5,6-dihydro-4H-indazole-3-carboxylate?
The InChIKey is YKPJPZGYJLZQOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F3N2O3/c1-2-20-11(19)9-7-4-3-5-8(18)10(7)17(16-9)6-12(13,14)15/h2-6H2,1H3.
What are the key properties of ethyl 7-oxo-1-(2,2,2-trifluoroethyl)-5,6-dihydro-4H-indazole-3-carboxylate?
ethyl 7-oxo-1-(2,2,2-trifluoroethyl)-5,6-dihydro-4H-indazole-3-carboxylate has a molecular weight of 290.24 g/mol, XLogP of 2.14, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-oxo-1-(2,2,2-trifluoroethyl)-5,6-dihydro-4H-indazole-3-carboxylate is sourced from PubChem (CID 45140574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).