4-N-(2-methoxyethyl)-4-N,1-dimethyl-5-N-(2-phenyl-[1,2,4]triazolo[1,5-c]pyrimidin-7-yl)pyrazole-4,5-dicarboxamide

C21H22N8O3 — CID 165414970

IUPAC4-N-(2-methoxyethyl)-4-N,1-dimethyl-5-N-(2-phenyl-[1,2,4]triazolo[1,5-c]pyrimidin-7-yl)pyrazole-4,5-dicarboxamide
SMILESCOCCN(C)C(=O)c1cnn(C)c1C(=O)Nc1cc2nc(-c3ccccc3)nn2cn1
InChIInChI=1S/C21H22N8O3/c1-27(9-10-32-3)21(31)15-12-23-28(2)18(15)20(30)24-16-11-17-25-19(26-29(17)13-22-16)14-7-5-4-6-8-14/h4-8,11-13H,9-10H2,1-3H3,(H,24,30)
InChIKeyXSJGDCYFDWODOO-UHFFFAOYSA-N
MW434.46 g/mol
LogP1.50
Rot. Bonds7

About 4-N-(2-methoxyethyl)-4-N,1-dimethyl-5-N-(2-phenyl-[1,2,4]triazolo[1,5-c]pyrimidin-7-yl)pyrazole-4,5-dicarboxamide

4-N-(2-methoxyethyl)-4-N,1-dimethyl-5-N-(2-phenyl-[1,2,4]triazolo[1,5-c]pyrimidin-7-yl)pyrazole-4,5-dicarboxamide (PubChem CID 165414970) has the molecular formula C21H22N8O3 and a molecular weight of 434.46 g/mol. Its IUPAC name is 4-N-(2-methoxyethyl)-4-N,1-dimethyl-5-N-(2-phenyl-[1,2,4]triazolo[1,5-c]pyrimidin-7-yl)pyrazole-4,5-dicarboxamide.

Molecular Properties

Compound Name4-N-(2-methoxyethyl)-4-N,1-dimethyl-5-N-(2-phenyl-[1,2,4]triazolo[1,5-c]pyrimidin-7-yl)pyrazole-4,5-dicarboxamide
PubChem CID165414970
Molecular FormulaC21H22N8O3
Molecular Weight434.46 g/mol
Exact Mass434.18
IUPAC Name4-N-(2-methoxyethyl)-4-N,1-dimethyl-5-N-(2-phenyl-[1,2,4]triazolo[1,5-c]pyrimidin-7-yl)pyrazole-4,5-dicarboxamide
SMILESCOCCN(C)C(=O)c1cnn(C)c1C(=O)Nc1cc2nc(-c3ccccc3)nn2cn1
InChIInChI=1S/C21H22N8O3/c1-27(9-10-32-3)21(31)15-12-23-28(2)18(15)20(30)24-16-11-17-25-19(26-29(17)13-22-16)14-7-5-4-6-8-14/h4-8,11-13H,9-10H2,1-3H3,(H,24,30)
InChIKeyXSJGDCYFDWODOO-UHFFFAOYSA-N
XLogP1.50
TPSA119.54 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.46
LogP ≤ 51.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 4-N-(2-methoxyethyl)-4-N,1-dimethyl-5-N-(2-phenyl-[1,2,4]triazolo[1,5-c]pyrimidin-7-yl)pyrazole-4,5-dicarboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-N-(2-methoxyethyl)-4-N,1-dimethyl-5-N-(2-phenyl-[1,2,4]triazolo[1,5-c]pyrimidin-7-yl)pyrazole-4,5-dicarboxamide?
The IUPAC name of 4-N-(2-methoxyethyl)-4-N,1-dimethyl-5-N-(2-phenyl-[1,2,4]triazolo[1,5-c]pyrimidin-7-yl)pyrazole-4,5-dicarboxamide (CID 165414970) is 4-N-(2-methoxyethyl)-4-N,1-dimethyl-5-N-(2-phenyl-[1,2,4]triazolo[1,5-c]pyrimidin-7-yl)pyrazole-4,5-dicarboxamide.
What is the SMILES notation for 4-N-(2-methoxyethyl)-4-N,1-dimethyl-5-N-(2-phenyl-[1,2,4]triazolo[1,5-c]pyrimidin-7-yl)pyrazole-4,5-dicarboxamide?
The canonical SMILES for 4-N-(2-methoxyethyl)-4-N,1-dimethyl-5-N-(2-phenyl-[1,2,4]triazolo[1,5-c]pyrimidin-7-yl)pyrazole-4,5-dicarboxamide is COCCN(C)C(=O)c1cnn(C)c1C(=O)Nc1cc2nc(-c3ccccc3)nn2cn1.
What is the InChIKey of 4-N-(2-methoxyethyl)-4-N,1-dimethyl-5-N-(2-phenyl-[1,2,4]triazolo[1,5-c]pyrimidin-7-yl)pyrazole-4,5-dicarboxamide?
The InChIKey is XSJGDCYFDWODOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N8O3/c1-27(9-10-32-3)21(31)15-12-23-28(2)18(15)20(30)24-16-11-17-25-19(26-29(17)13-22-16)14-7-5-4-6-8-14/h4-8,11-13H,9-10H2,1-3H3,(H,24,30).
What are the key properties of 4-N-(2-methoxyethyl)-4-N,1-dimethyl-5-N-(2-phenyl-[1,2,4]triazolo[1,5-c]pyrimidin-7-yl)pyrazole-4,5-dicarboxamide?
4-N-(2-methoxyethyl)-4-N,1-dimethyl-5-N-(2-phenyl-[1,2,4]triazolo[1,5-c]pyrimidin-7-yl)pyrazole-4,5-dicarboxamide has a molecular weight of 434.46 g/mol, XLogP of 1.50, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(2-methoxyethyl)-4-N,1-dimethyl-5-N-(2-phenyl-[1,2,4]triazolo[1,5-c]pyrimidin-7-yl)pyrazole-4,5-dicarboxamide is sourced from PubChem (CID 165414970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).