(4-methylphenyl) 1-phenacylpyrazin-1-ium-2-carboxylate

C20H17N2O3+ — CID 139737159

IUPAC(4-methylphenyl) 1-phenacylpyrazin-1-ium-2-carboxylate
SMILESCc1ccc(OC(=O)c2cncc[n+]2CC(=O)c2ccccc2)cc1
InChIInChI=1S/C20H17N2O3/c1-15-7-9-17(10-8-15)25-20(24)18-13-21-11-12-22(18)14-19(23)16-5-3-2-4-6-16/h2-13H,14H2,1H3/q+1
InChIKeyHEBCIZPGQDWZBY-UHFFFAOYSA-N
MW333.37 g/mol
LogP2.78
Rot. Bonds5

About (4-methylphenyl) 1-phenacylpyrazin-1-ium-2-carboxylate

(4-methylphenyl) 1-phenacylpyrazin-1-ium-2-carboxylate (PubChem CID 139737159) has the molecular formula C20H17N2O3+ and a molecular weight of 333.37 g/mol. Its IUPAC name is (4-methylphenyl) 1-phenacylpyrazin-1-ium-2-carboxylate.

Molecular Properties

Compound Name(4-methylphenyl) 1-phenacylpyrazin-1-ium-2-carboxylate
PubChem CID139737159
Molecular FormulaC20H17N2O3+
Molecular Weight333.37 g/mol
Exact Mass333.12
IUPAC Name(4-methylphenyl) 1-phenacylpyrazin-1-ium-2-carboxylate
SMILESCc1ccc(OC(=O)c2cncc[n+]2CC(=O)c2ccccc2)cc1
InChIInChI=1S/C20H17N2O3/c1-15-7-9-17(10-8-15)25-20(24)18-13-21-11-12-22(18)14-19(23)16-5-3-2-4-6-16/h2-13H,14H2,1H3/q+1
InChIKeyHEBCIZPGQDWZBY-UHFFFAOYSA-N
XLogP2.78
TPSA60.14 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.37
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 1-phenacylpyrazin-1-ium-2-carboxylate
CID 139736792
2-(2-acetylpyrazin-1-ium-1-yl)-1-phenylethanone
CID 139737742
(3-azidophenyl) 1-phenacylpyrazin-1-ium-2-carboxylate
CID 139737364
3-oxo-3-(1-phenacylpyrazin-1-ium-2-yl)propanoic acid
CID 139737601
(2,5-dimethylphenyl) 1-phenacylpyrazin-1-ium-2-carboxylate;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
CID 139735508
2-(1-phenacylpyrazin-1-ium-2-yl)prop-2-enoic acid
CID 139735740
ethyl 1-phenacylpyrazin-1-ium-2-carboxylate;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
CID 139735486
tetracen-5-yl 1-phenacylpyrazin-1-ium-2-carboxylate;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide
CID 139737188
1-phenyl-2-(2-propoxypyrazin-1-ium-1-yl)ethanone
CID 139735922
2-[2-(anthracene-9-carbonyl)pyrazin-1-ium-1-yl]-1-phenylethanone
CID 139737489
(3-nitrophenyl) 1-phenacylpyrazin-1-ium-2-carboxylate;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
CID 139736486
tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide;trifluoromethyl 1-phenacylpyrazin-1-ium-2-carboxylate
CID 139737856

Frequently Asked Questions

What is the IUPAC name of (4-methylphenyl) 1-phenacylpyrazin-1-ium-2-carboxylate?
The IUPAC name of (4-methylphenyl) 1-phenacylpyrazin-1-ium-2-carboxylate (CID 139737159) is (4-methylphenyl) 1-phenacylpyrazin-1-ium-2-carboxylate.
What is the SMILES notation for (4-methylphenyl) 1-phenacylpyrazin-1-ium-2-carboxylate?
The canonical SMILES for (4-methylphenyl) 1-phenacylpyrazin-1-ium-2-carboxylate is Cc1ccc(OC(=O)c2cncc[n+]2CC(=O)c2ccccc2)cc1.
What is the InChIKey of (4-methylphenyl) 1-phenacylpyrazin-1-ium-2-carboxylate?
The InChIKey is HEBCIZPGQDWZBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N2O3/c1-15-7-9-17(10-8-15)25-20(24)18-13-21-11-12-22(18)14-19(23)16-5-3-2-4-6-16/h2-13H,14H2,1H3/q+1.
What are the key properties of (4-methylphenyl) 1-phenacylpyrazin-1-ium-2-carboxylate?
(4-methylphenyl) 1-phenacylpyrazin-1-ium-2-carboxylate has a molecular weight of 333.37 g/mol, XLogP of 2.78, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methylphenyl) 1-phenacylpyrazin-1-ium-2-carboxylate is sourced from PubChem (CID 139737159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).