ethyl 2-[4-oxo-7-propan-2-yl-2-(2,2,2-trifluoroethyl)pyrazolo[1,5-d][1,2,4]triazin-5-yl]acetate

C14H17F3N4O3 — CID 166803346

IUPACethyl 2-[4-oxo-7-propan-2-yl-2-(2,2,2-trifluoroethyl)pyrazolo[1,5-d][1,2,4]triazin-5-yl]acetate
SMILESCCOC(=O)Cn1nc(C(C)C)n2nc(CC(F)(F)F)cc2c1=O
InChIInChI=1S/C14H17F3N4O3/c1-4-24-11(22)7-20-13(23)10-5-9(6-14(15,16)17)18-21(10)12(19-20)8(2)3/h5,8H,4,6-7H2,1-3H3
InChIKeyNFFZOINTWLPVTB-UHFFFAOYSA-N
MW346.31 g/mol
LogP1.68
Rot. Bonds5

About ethyl 2-[4-oxo-7-propan-2-yl-2-(2,2,2-trifluoroethyl)pyrazolo[1,5-d][1,2,4]triazin-5-yl]acetate

ethyl 2-[4-oxo-7-propan-2-yl-2-(2,2,2-trifluoroethyl)pyrazolo[1,5-d][1,2,4]triazin-5-yl]acetate (PubChem CID 166803346) has the molecular formula C14H17F3N4O3 and a molecular weight of 346.31 g/mol. Its IUPAC name is ethyl 2-[4-oxo-7-propan-2-yl-2-(2,2,2-trifluoroethyl)pyrazolo[1,5-d][1,2,4]triazin-5-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[4-oxo-7-propan-2-yl-2-(2,2,2-trifluoroethyl)pyrazolo[1,5-d][1,2,4]triazin-5-yl]acetate
PubChem CID166803346
Molecular FormulaC14H17F3N4O3
Molecular Weight346.31 g/mol
Exact Mass346.13
IUPAC Nameethyl 2-[4-oxo-7-propan-2-yl-2-(2,2,2-trifluoroethyl)pyrazolo[1,5-d][1,2,4]triazin-5-yl]acetate
SMILESCCOC(=O)Cn1nc(C(C)C)n2nc(CC(F)(F)F)cc2c1=O
InChIInChI=1S/C14H17F3N4O3/c1-4-24-11(22)7-20-13(23)10-5-9(6-14(15,16)17)18-21(10)12(19-20)8(2)3/h5,8H,4,6-7H2,1-3H3
InChIKeyNFFZOINTWLPVTB-UHFFFAOYSA-N
XLogP1.68
TPSA78.49 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.31
LogP ≤ 51.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-oxo-7-propan-2-yl-2-(2,2,2-trifluoroethyl)pyrazolo[1,5-d][1,2,4]triazin-5-yl]acetate?
The IUPAC name of ethyl 2-[4-oxo-7-propan-2-yl-2-(2,2,2-trifluoroethyl)pyrazolo[1,5-d][1,2,4]triazin-5-yl]acetate (CID 166803346) is ethyl 2-[4-oxo-7-propan-2-yl-2-(2,2,2-trifluoroethyl)pyrazolo[1,5-d][1,2,4]triazin-5-yl]acetate.
What is the SMILES notation for ethyl 2-[4-oxo-7-propan-2-yl-2-(2,2,2-trifluoroethyl)pyrazolo[1,5-d][1,2,4]triazin-5-yl]acetate?
The canonical SMILES for ethyl 2-[4-oxo-7-propan-2-yl-2-(2,2,2-trifluoroethyl)pyrazolo[1,5-d][1,2,4]triazin-5-yl]acetate is CCOC(=O)Cn1nc(C(C)C)n2nc(CC(F)(F)F)cc2c1=O.
What is the InChIKey of ethyl 2-[4-oxo-7-propan-2-yl-2-(2,2,2-trifluoroethyl)pyrazolo[1,5-d][1,2,4]triazin-5-yl]acetate?
The InChIKey is NFFZOINTWLPVTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17F3N4O3/c1-4-24-11(22)7-20-13(23)10-5-9(6-14(15,16)17)18-21(10)12(19-20)8(2)3/h5,8H,4,6-7H2,1-3H3.
What are the key properties of ethyl 2-[4-oxo-7-propan-2-yl-2-(2,2,2-trifluoroethyl)pyrazolo[1,5-d][1,2,4]triazin-5-yl]acetate?
ethyl 2-[4-oxo-7-propan-2-yl-2-(2,2,2-trifluoroethyl)pyrazolo[1,5-d][1,2,4]triazin-5-yl]acetate has a molecular weight of 346.31 g/mol, XLogP of 1.68, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-oxo-7-propan-2-yl-2-(2,2,2-trifluoroethyl)pyrazolo[1,5-d][1,2,4]triazin-5-yl]acetate is sourced from PubChem (CID 166803346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).