2-(7-ethyl-2-iodo-4-oxopyrazolo[1,5-d][1,2,4]triazin-5-yl)-N-pyrimidin-4-ylacetamide

C13H12IN7O2 — CID 166518388

IUPAC2-(7-ethyl-2-iodo-4-oxopyrazolo[1,5-d][1,2,4]triazin-5-yl)-N-pyrimidin-4-ylacetamide
SMILESCCc1nn(CC(=O)Nc2ccncn2)c(=O)c2cc(I)nn12
InChIInChI=1S/C13H12IN7O2/c1-2-11-19-20(13(23)8-5-9(14)18-21(8)11)6-12(22)17-10-3-4-15-7-16-10/h3-5,7H,2,6H2,1H3,(H,15,16,17,22)
InChIKeyWRIVFNJGYIQJOD-UHFFFAOYSA-N
MW425.19 g/mol
LogP0.49
Rot. Bonds4

About 2-(7-ethyl-2-iodo-4-oxopyrazolo[1,5-d][1,2,4]triazin-5-yl)-N-pyrimidin-4-ylacetamide

2-(7-ethyl-2-iodo-4-oxopyrazolo[1,5-d][1,2,4]triazin-5-yl)-N-pyrimidin-4-ylacetamide (PubChem CID 166518388) has the molecular formula C13H12IN7O2 and a molecular weight of 425.19 g/mol. Its IUPAC name is 2-(7-ethyl-2-iodo-4-oxopyrazolo[1,5-d][1,2,4]triazin-5-yl)-N-pyrimidin-4-ylacetamide.

Molecular Properties

Compound Name2-(7-ethyl-2-iodo-4-oxopyrazolo[1,5-d][1,2,4]triazin-5-yl)-N-pyrimidin-4-ylacetamide
PubChem CID166518388
Molecular FormulaC13H12IN7O2
Molecular Weight425.19 g/mol
Exact Mass425.01
IUPAC Name2-(7-ethyl-2-iodo-4-oxopyrazolo[1,5-d][1,2,4]triazin-5-yl)-N-pyrimidin-4-ylacetamide
SMILESCCc1nn(CC(=O)Nc2ccncn2)c(=O)c2cc(I)nn12
InChIInChI=1S/C13H12IN7O2/c1-2-11-19-20(13(23)8-5-9(14)18-21(8)11)6-12(22)17-10-3-4-15-7-16-10/h3-5,7H,2,6H2,1H3,(H,15,16,17,22)
InChIKeyWRIVFNJGYIQJOD-UHFFFAOYSA-N
XLogP0.49
TPSA107.07 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.19
LogP ≤ 50.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(7-ethyl-2-iodo-4-oxopyrazolo[1,5-d][1,2,4]triazin-5-yl)-N-pyrimidin-4-ylacetamide?
The IUPAC name of 2-(7-ethyl-2-iodo-4-oxopyrazolo[1,5-d][1,2,4]triazin-5-yl)-N-pyrimidin-4-ylacetamide (CID 166518388) is 2-(7-ethyl-2-iodo-4-oxopyrazolo[1,5-d][1,2,4]triazin-5-yl)-N-pyrimidin-4-ylacetamide.
What is the SMILES notation for 2-(7-ethyl-2-iodo-4-oxopyrazolo[1,5-d][1,2,4]triazin-5-yl)-N-pyrimidin-4-ylacetamide?
The canonical SMILES for 2-(7-ethyl-2-iodo-4-oxopyrazolo[1,5-d][1,2,4]triazin-5-yl)-N-pyrimidin-4-ylacetamide is CCc1nn(CC(=O)Nc2ccncn2)c(=O)c2cc(I)nn12.
What is the InChIKey of 2-(7-ethyl-2-iodo-4-oxopyrazolo[1,5-d][1,2,4]triazin-5-yl)-N-pyrimidin-4-ylacetamide?
The InChIKey is WRIVFNJGYIQJOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12IN7O2/c1-2-11-19-20(13(23)8-5-9(14)18-21(8)11)6-12(22)17-10-3-4-15-7-16-10/h3-5,7H,2,6H2,1H3,(H,15,16,17,22).
What are the key properties of 2-(7-ethyl-2-iodo-4-oxopyrazolo[1,5-d][1,2,4]triazin-5-yl)-N-pyrimidin-4-ylacetamide?
2-(7-ethyl-2-iodo-4-oxopyrazolo[1,5-d][1,2,4]triazin-5-yl)-N-pyrimidin-4-ylacetamide has a molecular weight of 425.19 g/mol, XLogP of 0.49, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7-ethyl-2-iodo-4-oxopyrazolo[1,5-d][1,2,4]triazin-5-yl)-N-pyrimidin-4-ylacetamide is sourced from PubChem (CID 166518388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).