2-[2-(3-azidophenyl)pyrazin-1-ium-1-yl]-1-phenylethanone

C18H14N5O+ — CID 139736657

IUPAC2-[2-(3-azidophenyl)pyrazin-1-ium-1-yl]-1-phenylethanone
SMILES[N-]=[N+]=Nc1cccc(-c2cncc[n+]2CC(=O)c2ccccc2)c1
InChIInChI=1S/C18H14N5O/c19-22-21-16-8-4-7-15(11-16)17-12-20-9-10-23(17)13-18(24)14-5-2-1-3-6-14/h1-12H,13H2/q+1
InChIKeyPPRDHTPFSJOWPC-UHFFFAOYSA-N
MW316.34 g/mol
LogP3.86
Rot. Bonds5

About 2-[2-(3-azidophenyl)pyrazin-1-ium-1-yl]-1-phenylethanone

2-[2-(3-azidophenyl)pyrazin-1-ium-1-yl]-1-phenylethanone (PubChem CID 139736657) has the molecular formula C18H14N5O+ and a molecular weight of 316.34 g/mol. Its IUPAC name is 2-[2-(3-azidophenyl)pyrazin-1-ium-1-yl]-1-phenylethanone.

Molecular Properties

Compound Name2-[2-(3-azidophenyl)pyrazin-1-ium-1-yl]-1-phenylethanone
PubChem CID139736657
Molecular FormulaC18H14N5O+
Molecular Weight316.34 g/mol
Exact Mass316.12
IUPAC Name2-[2-(3-azidophenyl)pyrazin-1-ium-1-yl]-1-phenylethanone
SMILES[N-]=[N+]=Nc1cccc(-c2cncc[n+]2CC(=O)c2ccccc2)c1
InChIInChI=1S/C18H14N5O/c19-22-21-16-8-4-7-15(11-16)17-12-20-9-10-23(17)13-18(24)14-5-2-1-3-6-14/h1-12H,13H2/q+1
InChIKeyPPRDHTPFSJOWPC-UHFFFAOYSA-N
XLogP3.86
TPSA82.60 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.34
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

2-[2-(3-azidophenyl)pyridin-1-ium-1-yl]-1-phenylethanone
CID 139730981
(3-azidophenyl) 1-phenacylpyrazin-1-ium-2-carboxylate
CID 139737364
2-[3-(3-azidophenyl)pyrazin-1-ium-1-yl]-1-phenylethanone
CID 139736720
2-[2-(3-chlorophenyl)pyrazin-1-ium-1-yl]-1-phenylethanone
CID 139736296
2-[1-(3-azidophenyl)isoquinolin-2-ium-2-yl]-1-phenylethanone
CID 139738916
2-[2-(2,3-dimethylphenyl)pyrazin-1-ium-1-yl]-1-phenylethanone
CID 139736490
tris(3-azidophenyl)-phenacylphosphanium
CID 139734244
1-phenyl-2-[2-(4-propan-2-ylphenyl)pyrazin-1-ium-1-yl]ethanone;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide
CID 139736371
2-(2-acetylpyrazin-1-ium-1-yl)-1-phenylethanone
CID 139737742
2-(3-azidophenyl)-1-phenylethanone;methane
CID 167655289
2-[2-(2-fluorophenyl)pyrazin-1-ium-1-yl]-1-phenylethanone;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide
CID 139737264
3-oxo-3-(1-phenacylpyrazin-1-ium-2-yl)propanoic acid
CID 139737601

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3-azidophenyl)pyrazin-1-ium-1-yl]-1-phenylethanone?
The IUPAC name of 2-[2-(3-azidophenyl)pyrazin-1-ium-1-yl]-1-phenylethanone (CID 139736657) is 2-[2-(3-azidophenyl)pyrazin-1-ium-1-yl]-1-phenylethanone.
What is the SMILES notation for 2-[2-(3-azidophenyl)pyrazin-1-ium-1-yl]-1-phenylethanone?
The canonical SMILES for 2-[2-(3-azidophenyl)pyrazin-1-ium-1-yl]-1-phenylethanone is [N-]=[N+]=Nc1cccc(-c2cncc[n+]2CC(=O)c2ccccc2)c1.
What is the InChIKey of 2-[2-(3-azidophenyl)pyrazin-1-ium-1-yl]-1-phenylethanone?
The InChIKey is PPRDHTPFSJOWPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14N5O/c19-22-21-16-8-4-7-15(11-16)17-12-20-9-10-23(17)13-18(24)14-5-2-1-3-6-14/h1-12H,13H2/q+1.
What are the key properties of 2-[2-(3-azidophenyl)pyrazin-1-ium-1-yl]-1-phenylethanone?
2-[2-(3-azidophenyl)pyrazin-1-ium-1-yl]-1-phenylethanone has a molecular weight of 316.34 g/mol, XLogP of 3.86, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3-azidophenyl)pyrazin-1-ium-1-yl]-1-phenylethanone is sourced from PubChem (CID 139736657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).