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

C14H18N4O4 — CID 159692549

IUPACethyl 2-(2-acetyl-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)=O)cc2c1=O
InChIInChI=1S/C14H18N4O4/c1-5-22-12(20)7-17-14(21)11-6-10(9(4)19)15-18(11)13(16-17)8(2)3/h6,8H,5,7H2,1-4H3
InChIKeyMWPFCEXBBSLXFW-UHFFFAOYSA-N
MW306.32 g/mol
LogP0.78
Rot. Bonds5

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

ethyl 2-(2-acetyl-4-oxo-7-propan-2-ylpyrazolo[1,5-d][1,2,4]triazin-5-yl)acetate (PubChem CID 159692549) has the molecular formula C14H18N4O4 and a molecular weight of 306.32 g/mol. Its IUPAC name is ethyl 2-(2-acetyl-4-oxo-7-propan-2-ylpyrazolo[1,5-d][1,2,4]triazin-5-yl)acetate.

Molecular Properties

Compound Nameethyl 2-(2-acetyl-4-oxo-7-propan-2-ylpyrazolo[1,5-d][1,2,4]triazin-5-yl)acetate
PubChem CID159692549
Molecular FormulaC14H18N4O4
Molecular Weight306.32 g/mol
Exact Mass306.13
IUPAC Nameethyl 2-(2-acetyl-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)=O)cc2c1=O
InChIInChI=1S/C14H18N4O4/c1-5-22-12(20)7-17-14(21)11-6-10(9(4)19)15-18(11)13(16-17)8(2)3/h6,8H,5,7H2,1-4H3
InChIKeyMWPFCEXBBSLXFW-UHFFFAOYSA-N
XLogP0.78
TPSA95.56 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.32
LogP ≤ 50.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(2-acetyl-4-oxo-7-propan-2-ylpyrazolo[1,5-d][1,2,4]triazin-5-yl)acetate?
The IUPAC name of ethyl 2-(2-acetyl-4-oxo-7-propan-2-ylpyrazolo[1,5-d][1,2,4]triazin-5-yl)acetate (CID 159692549) is ethyl 2-(2-acetyl-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-acetyl-4-oxo-7-propan-2-ylpyrazolo[1,5-d][1,2,4]triazin-5-yl)acetate?
The canonical SMILES for ethyl 2-(2-acetyl-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)=O)cc2c1=O.
What is the InChIKey of ethyl 2-(2-acetyl-4-oxo-7-propan-2-ylpyrazolo[1,5-d][1,2,4]triazin-5-yl)acetate?
The InChIKey is MWPFCEXBBSLXFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N4O4/c1-5-22-12(20)7-17-14(21)11-6-10(9(4)19)15-18(11)13(16-17)8(2)3/h6,8H,5,7H2,1-4H3.
What are the key properties of ethyl 2-(2-acetyl-4-oxo-7-propan-2-ylpyrazolo[1,5-d][1,2,4]triazin-5-yl)acetate?
ethyl 2-(2-acetyl-4-oxo-7-propan-2-ylpyrazolo[1,5-d][1,2,4]triazin-5-yl)acetate has a molecular weight of 306.32 g/mol, XLogP of 0.78, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(2-acetyl-4-oxo-7-propan-2-ylpyrazolo[1,5-d][1,2,4]triazin-5-yl)acetate is sourced from PubChem (CID 159692549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).