(3-azidophenyl) 1-phenacylpyrazin-1-ium-2-carboxylate

C19H14N5O3+ — CID 139737364

IUPAC(3-azidophenyl) 1-phenacylpyrazin-1-ium-2-carboxylate
SMILES[N-]=[N+]=Nc1cccc(OC(=O)c2cncc[n+]2CC(=O)c2ccccc2)c1
InChIInChI=1S/C19H14N5O3/c20-23-22-15-7-4-8-16(11-15)27-19(26)17-12-21-9-10-24(17)13-18(25)14-5-2-1-3-6-14/h1-12H,13H2/q+1
InChIKeyWCCVTVJIGJHBAD-UHFFFAOYSA-N
MW360.35 g/mol
LogP3.41
Rot. Bonds6

About (3-azidophenyl) 1-phenacylpyrazin-1-ium-2-carboxylate

(3-azidophenyl) 1-phenacylpyrazin-1-ium-2-carboxylate (PubChem CID 139737364) has the molecular formula C19H14N5O3+ and a molecular weight of 360.35 g/mol. Its IUPAC name is (3-azidophenyl) 1-phenacylpyrazin-1-ium-2-carboxylate.

Molecular Properties

Compound Name(3-azidophenyl) 1-phenacylpyrazin-1-ium-2-carboxylate
PubChem CID139737364
Molecular FormulaC19H14N5O3+
Molecular Weight360.35 g/mol
Exact Mass360.11
IUPAC Name(3-azidophenyl) 1-phenacylpyrazin-1-ium-2-carboxylate
SMILES[N-]=[N+]=Nc1cccc(OC(=O)c2cncc[n+]2CC(=O)c2ccccc2)c1
InChIInChI=1S/C19H14N5O3/c20-23-22-15-7-4-8-16(11-15)27-19(26)17-12-21-9-10-24(17)13-18(25)14-5-2-1-3-6-14/h1-12H,13H2/q+1
InChIKeyWCCVTVJIGJHBAD-UHFFFAOYSA-N
XLogP3.41
TPSA108.90 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.35
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3-azidophenyl) 1-phenacylpyrazin-1-ium-2-carboxylate?
The IUPAC name of (3-azidophenyl) 1-phenacylpyrazin-1-ium-2-carboxylate (CID 139737364) is (3-azidophenyl) 1-phenacylpyrazin-1-ium-2-carboxylate.
What is the SMILES notation for (3-azidophenyl) 1-phenacylpyrazin-1-ium-2-carboxylate?
The canonical SMILES for (3-azidophenyl) 1-phenacylpyrazin-1-ium-2-carboxylate is [N-]=[N+]=Nc1cccc(OC(=O)c2cncc[n+]2CC(=O)c2ccccc2)c1.
What is the InChIKey of (3-azidophenyl) 1-phenacylpyrazin-1-ium-2-carboxylate?
The InChIKey is WCCVTVJIGJHBAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14N5O3/c20-23-22-15-7-4-8-16(11-15)27-19(26)17-12-21-9-10-24(17)13-18(25)14-5-2-1-3-6-14/h1-12H,13H2/q+1.
What are the key properties of (3-azidophenyl) 1-phenacylpyrazin-1-ium-2-carboxylate?
(3-azidophenyl) 1-phenacylpyrazin-1-ium-2-carboxylate has a molecular weight of 360.35 g/mol, XLogP of 3.41, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-azidophenyl) 1-phenacylpyrazin-1-ium-2-carboxylate is sourced from PubChem (CID 139737364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).