2-(2-iodo-4-oxo-7-propan-2-ylpyrazolo[1,5-d][1,2,4]triazin-5-yl)-N-pyrimidin-4-ylacetamide

C14H14IN7O2 — CID 166518398

IUPAC2-(2-iodo-4-oxo-7-propan-2-ylpyrazolo[1,5-d][1,2,4]triazin-5-yl)-N-pyrimidin-4-ylacetamide
SMILESCC(C)c1nn(CC(=O)Nc2ccncn2)c(=O)c2cc(I)nn12
InChIInChI=1S/C14H14IN7O2/c1-8(2)13-20-21(14(24)9-5-10(15)19-22(9)13)6-12(23)18-11-3-4-16-7-17-11/h3-5,7-8H,6H2,1-2H3,(H,16,17,18,23)
InChIKeyBKDDEPVEWCWNRR-UHFFFAOYSA-N
MW439.22 g/mol
LogP1.05
Rot. Bonds4

About 2-(2-iodo-4-oxo-7-propan-2-ylpyrazolo[1,5-d][1,2,4]triazin-5-yl)-N-pyrimidin-4-ylacetamide

2-(2-iodo-4-oxo-7-propan-2-ylpyrazolo[1,5-d][1,2,4]triazin-5-yl)-N-pyrimidin-4-ylacetamide (PubChem CID 166518398) has the molecular formula C14H14IN7O2 and a molecular weight of 439.22 g/mol. Its IUPAC name is 2-(2-iodo-4-oxo-7-propan-2-ylpyrazolo[1,5-d][1,2,4]triazin-5-yl)-N-pyrimidin-4-ylacetamide.

Molecular Properties

Compound Name2-(2-iodo-4-oxo-7-propan-2-ylpyrazolo[1,5-d][1,2,4]triazin-5-yl)-N-pyrimidin-4-ylacetamide
PubChem CID166518398
Molecular FormulaC14H14IN7O2
Molecular Weight439.22 g/mol
Exact Mass439.03
IUPAC Name2-(2-iodo-4-oxo-7-propan-2-ylpyrazolo[1,5-d][1,2,4]triazin-5-yl)-N-pyrimidin-4-ylacetamide
SMILESCC(C)c1nn(CC(=O)Nc2ccncn2)c(=O)c2cc(I)nn12
InChIInChI=1S/C14H14IN7O2/c1-8(2)13-20-21(14(24)9-5-10(15)19-22(9)13)6-12(23)18-11-3-4-16-7-17-11/h3-5,7-8H,6H2,1-2H3,(H,16,17,18,23)
InChIKeyBKDDEPVEWCWNRR-UHFFFAOYSA-N
XLogP1.05
TPSA107.07 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.22
LogP ≤ 51.05
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-(2-iodo-4-oxo-7-propan-2-ylpyrazolo[1,5-d][1,2,4]triazin-5-yl)-N-pyrimidin-4-ylacetamide?
The IUPAC name of 2-(2-iodo-4-oxo-7-propan-2-ylpyrazolo[1,5-d][1,2,4]triazin-5-yl)-N-pyrimidin-4-ylacetamide (CID 166518398) is 2-(2-iodo-4-oxo-7-propan-2-ylpyrazolo[1,5-d][1,2,4]triazin-5-yl)-N-pyrimidin-4-ylacetamide.
What is the SMILES notation for 2-(2-iodo-4-oxo-7-propan-2-ylpyrazolo[1,5-d][1,2,4]triazin-5-yl)-N-pyrimidin-4-ylacetamide?
The canonical SMILES for 2-(2-iodo-4-oxo-7-propan-2-ylpyrazolo[1,5-d][1,2,4]triazin-5-yl)-N-pyrimidin-4-ylacetamide is CC(C)c1nn(CC(=O)Nc2ccncn2)c(=O)c2cc(I)nn12.
What is the InChIKey of 2-(2-iodo-4-oxo-7-propan-2-ylpyrazolo[1,5-d][1,2,4]triazin-5-yl)-N-pyrimidin-4-ylacetamide?
The InChIKey is BKDDEPVEWCWNRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14IN7O2/c1-8(2)13-20-21(14(24)9-5-10(15)19-22(9)13)6-12(23)18-11-3-4-16-7-17-11/h3-5,7-8H,6H2,1-2H3,(H,16,17,18,23).
What are the key properties of 2-(2-iodo-4-oxo-7-propan-2-ylpyrazolo[1,5-d][1,2,4]triazin-5-yl)-N-pyrimidin-4-ylacetamide?
2-(2-iodo-4-oxo-7-propan-2-ylpyrazolo[1,5-d][1,2,4]triazin-5-yl)-N-pyrimidin-4-ylacetamide has a molecular weight of 439.22 g/mol, XLogP of 1.05, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-iodo-4-oxo-7-propan-2-ylpyrazolo[1,5-d][1,2,4]triazin-5-yl)-N-pyrimidin-4-ylacetamide is sourced from PubChem (CID 166518398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).