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

C14H18F2N4O3 — CID 158116484

IUPACethyl 2-[2-(1,1-difluoroethyl)-4-oxo-7-propan-2-ylpyrazolo[1,5-d][1,2,4]triazin-5-yl]acetate
SMILESCCOC(=O)Cn1nc(C(C)C)n2nc(C(C)(F)F)cc2c1=O
InChIInChI=1S/C14H18F2N4O3/c1-5-23-11(21)7-19-13(22)9-6-10(14(4,15)16)17-20(9)12(18-19)8(2)3/h6,8H,5,7H2,1-4H3
InChIKeyFRBMRUGTDGWZNB-UHFFFAOYSA-N
MW328.32 g/mol
LogP1.69
Rot. Bonds5

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

ethyl 2-[2-(1,1-difluoroethyl)-4-oxo-7-propan-2-ylpyrazolo[1,5-d][1,2,4]triazin-5-yl]acetate (PubChem CID 158116484) has the molecular formula C14H18F2N4O3 and a molecular weight of 328.32 g/mol. Its IUPAC name is ethyl 2-[2-(1,1-difluoroethyl)-4-oxo-7-propan-2-ylpyrazolo[1,5-d][1,2,4]triazin-5-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[2-(1,1-difluoroethyl)-4-oxo-7-propan-2-ylpyrazolo[1,5-d][1,2,4]triazin-5-yl]acetate
PubChem CID158116484
Molecular FormulaC14H18F2N4O3
Molecular Weight328.32 g/mol
Exact Mass328.13
IUPAC Nameethyl 2-[2-(1,1-difluoroethyl)-4-oxo-7-propan-2-ylpyrazolo[1,5-d][1,2,4]triazin-5-yl]acetate
SMILESCCOC(=O)Cn1nc(C(C)C)n2nc(C(C)(F)F)cc2c1=O
InChIInChI=1S/C14H18F2N4O3/c1-5-23-11(21)7-19-13(22)9-6-10(14(4,15)16)17-20(9)12(18-19)8(2)3/h6,8H,5,7H2,1-4H3
InChIKeyFRBMRUGTDGWZNB-UHFFFAOYSA-N
XLogP1.69
TPSA78.49 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.32
LogP ≤ 51.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-(1,1-difluoroethyl)-4-oxo-7-propan-2-ylpyrazolo[1,5-d][1,2,4]triazin-5-yl]acetate?
The IUPAC name of ethyl 2-[2-(1,1-difluoroethyl)-4-oxo-7-propan-2-ylpyrazolo[1,5-d][1,2,4]triazin-5-yl]acetate (CID 158116484) is ethyl 2-[2-(1,1-difluoroethyl)-4-oxo-7-propan-2-ylpyrazolo[1,5-d][1,2,4]triazin-5-yl]acetate.
What is the SMILES notation for ethyl 2-[2-(1,1-difluoroethyl)-4-oxo-7-propan-2-ylpyrazolo[1,5-d][1,2,4]triazin-5-yl]acetate?
The canonical SMILES for ethyl 2-[2-(1,1-difluoroethyl)-4-oxo-7-propan-2-ylpyrazolo[1,5-d][1,2,4]triazin-5-yl]acetate is CCOC(=O)Cn1nc(C(C)C)n2nc(C(C)(F)F)cc2c1=O.
What is the InChIKey of ethyl 2-[2-(1,1-difluoroethyl)-4-oxo-7-propan-2-ylpyrazolo[1,5-d][1,2,4]triazin-5-yl]acetate?
The InChIKey is FRBMRUGTDGWZNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18F2N4O3/c1-5-23-11(21)7-19-13(22)9-6-10(14(4,15)16)17-20(9)12(18-19)8(2)3/h6,8H,5,7H2,1-4H3.
What are the key properties of ethyl 2-[2-(1,1-difluoroethyl)-4-oxo-7-propan-2-ylpyrazolo[1,5-d][1,2,4]triazin-5-yl]acetate?
ethyl 2-[2-(1,1-difluoroethyl)-4-oxo-7-propan-2-ylpyrazolo[1,5-d][1,2,4]triazin-5-yl]acetate has a molecular weight of 328.32 g/mol, XLogP of 1.69, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-(1,1-difluoroethyl)-4-oxo-7-propan-2-ylpyrazolo[1,5-d][1,2,4]triazin-5-yl]acetate is sourced from PubChem (CID 158116484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).