N-[4-(4-cyanopyrazol-1-yl)phenyl]-2-(3,4-dioxo-2,6,7,9-tetrahydropyrazino[2,1-c][1,2,4]triazin-8-yl)-2-oxoacetamide

C18H14N8O4 — CID 167863317

IUPACN-[4-(4-cyanopyrazol-1-yl)phenyl]-2-(3,4-dioxo-2,6,7,9-tetrahydropyrazino[2,1-c][1,2,4]triazin-8-yl)-2-oxoacetamide
SMILESN#Cc1cnn(-c2ccc(NC(=O)C(=O)N3CCn4c(n[nH]c(=O)c4=O)C3)cc2)c1
InChIInChI=1S/C18H14N8O4/c19-7-11-8-20-26(9-11)13-3-1-12(2-4-13)21-15(27)17(29)24-5-6-25-14(10-24)22-23-16(28)18(25)30/h1-4,8-9H,5-6,10H2,(H,21,27)(H,23,28)
InChIKeySZJVRNUIOKDZHR-UHFFFAOYSA-N
MW406.36 g/mol
LogP-1.03
Rot. Bonds2

About N-[4-(4-cyanopyrazol-1-yl)phenyl]-2-(3,4-dioxo-2,6,7,9-tetrahydropyrazino[2,1-c][1,2,4]triazin-8-yl)-2-oxoacetamide

N-[4-(4-cyanopyrazol-1-yl)phenyl]-2-(3,4-dioxo-2,6,7,9-tetrahydropyrazino[2,1-c][1,2,4]triazin-8-yl)-2-oxoacetamide (PubChem CID 167863317) has the molecular formula C18H14N8O4 and a molecular weight of 406.36 g/mol. Its IUPAC name is N-[4-(4-cyanopyrazol-1-yl)phenyl]-2-(3,4-dioxo-2,6,7,9-tetrahydropyrazino[2,1-c][1,2,4]triazin-8-yl)-2-oxoacetamide.

Molecular Properties

Compound NameN-[4-(4-cyanopyrazol-1-yl)phenyl]-2-(3,4-dioxo-2,6,7,9-tetrahydropyrazino[2,1-c][1,2,4]triazin-8-yl)-2-oxoacetamide
PubChem CID167863317
Molecular FormulaC18H14N8O4
Molecular Weight406.36 g/mol
Exact Mass406.11
IUPAC NameN-[4-(4-cyanopyrazol-1-yl)phenyl]-2-(3,4-dioxo-2,6,7,9-tetrahydropyrazino[2,1-c][1,2,4]triazin-8-yl)-2-oxoacetamide
SMILESN#Cc1cnn(-c2ccc(NC(=O)C(=O)N3CCn4c(n[nH]c(=O)c4=O)C3)cc2)c1
InChIInChI=1S/C18H14N8O4/c19-7-11-8-20-26(9-11)13-3-1-12(2-4-13)21-15(27)17(29)24-5-6-25-14(10-24)22-23-16(28)18(25)30/h1-4,8-9H,5-6,10H2,(H,21,27)(H,23,28)
InChIKeySZJVRNUIOKDZHR-UHFFFAOYSA-N
XLogP-1.03
TPSA158.77 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.36
LogP ≤ 5-1.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[4-(4-cyanopyrazol-1-yl)phenyl]-2-(3,4-dioxo-2,6,7,9-tetrahydropyrazino[2,1-c][1,2,4]triazin-8-yl)-2-oxoacetamide?
The IUPAC name of N-[4-(4-cyanopyrazol-1-yl)phenyl]-2-(3,4-dioxo-2,6,7,9-tetrahydropyrazino[2,1-c][1,2,4]triazin-8-yl)-2-oxoacetamide (CID 167863317) is N-[4-(4-cyanopyrazol-1-yl)phenyl]-2-(3,4-dioxo-2,6,7,9-tetrahydropyrazino[2,1-c][1,2,4]triazin-8-yl)-2-oxoacetamide.
What is the SMILES notation for N-[4-(4-cyanopyrazol-1-yl)phenyl]-2-(3,4-dioxo-2,6,7,9-tetrahydropyrazino[2,1-c][1,2,4]triazin-8-yl)-2-oxoacetamide?
The canonical SMILES for N-[4-(4-cyanopyrazol-1-yl)phenyl]-2-(3,4-dioxo-2,6,7,9-tetrahydropyrazino[2,1-c][1,2,4]triazin-8-yl)-2-oxoacetamide is N#Cc1cnn(-c2ccc(NC(=O)C(=O)N3CCn4c(n[nH]c(=O)c4=O)C3)cc2)c1.
What is the InChIKey of N-[4-(4-cyanopyrazol-1-yl)phenyl]-2-(3,4-dioxo-2,6,7,9-tetrahydropyrazino[2,1-c][1,2,4]triazin-8-yl)-2-oxoacetamide?
The InChIKey is SZJVRNUIOKDZHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14N8O4/c19-7-11-8-20-26(9-11)13-3-1-12(2-4-13)21-15(27)17(29)24-5-6-25-14(10-24)22-23-16(28)18(25)30/h1-4,8-9H,5-6,10H2,(H,21,27)(H,23,28).
What are the key properties of N-[4-(4-cyanopyrazol-1-yl)phenyl]-2-(3,4-dioxo-2,6,7,9-tetrahydropyrazino[2,1-c][1,2,4]triazin-8-yl)-2-oxoacetamide?
N-[4-(4-cyanopyrazol-1-yl)phenyl]-2-(3,4-dioxo-2,6,7,9-tetrahydropyrazino[2,1-c][1,2,4]triazin-8-yl)-2-oxoacetamide has a molecular weight of 406.36 g/mol, XLogP of -1.03, 2 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-cyanopyrazol-1-yl)phenyl]-2-(3,4-dioxo-2,6,7,9-tetrahydropyrazino[2,1-c][1,2,4]triazin-8-yl)-2-oxoacetamide is sourced from PubChem (CID 167863317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).