1-phenyl-2-(1-phenylpyrrolo[1,2-a]pyrazin-2-ium-2-yl)ethanone

C21H17N2O+ — CID 3122371

IUPAC1-phenyl-2-(1-phenylpyrrolo[1,2-a]pyrazin-2-ium-2-yl)ethanone
SMILESO=C(C[n+]1ccn2cccc2c1-c1ccccc1)c1ccccc1
InChIInChI=1S/C21H17N2O/c24-20(17-8-3-1-4-9-17)16-23-15-14-22-13-7-12-19(22)21(23)18-10-5-2-6-11-18/h1-15H,16H2/q+1
InChIKeyYHWNHGIAHSRPMN-UHFFFAOYSA-N
MW313.38 g/mol
LogP3.78
Rot. Bonds4

About 1-phenyl-2-(1-phenylpyrrolo[1,2-a]pyrazin-2-ium-2-yl)ethanone

1-phenyl-2-(1-phenylpyrrolo[1,2-a]pyrazin-2-ium-2-yl)ethanone (PubChem CID 3122371) has the molecular formula C21H17N2O+ and a molecular weight of 313.38 g/mol. Its IUPAC name is 1-phenyl-2-(1-phenylpyrrolo[1,2-a]pyrazin-2-ium-2-yl)ethanone.

Molecular Properties

Compound Name1-phenyl-2-(1-phenylpyrrolo[1,2-a]pyrazin-2-ium-2-yl)ethanone
PubChem CID3122371
Molecular FormulaC21H17N2O+
Molecular Weight313.38 g/mol
Exact Mass313.13
IUPAC Name1-phenyl-2-(1-phenylpyrrolo[1,2-a]pyrazin-2-ium-2-yl)ethanone
SMILESO=C(C[n+]1ccn2cccc2c1-c1ccccc1)c1ccccc1
InChIInChI=1S/C21H17N2O/c24-20(17-8-3-1-4-9-17)16-23-15-14-22-13-7-12-19(22)21(23)18-10-5-2-6-11-18/h1-15H,16H2/q+1
InChIKeyYHWNHGIAHSRPMN-UHFFFAOYSA-N
XLogP3.78
TPSA25.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.38
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-phenyl-2-(1-phenylpyrrolo[1,2-a]pyrazin-2-ium-2-yl)ethanone?
The IUPAC name of 1-phenyl-2-(1-phenylpyrrolo[1,2-a]pyrazin-2-ium-2-yl)ethanone (CID 3122371) is 1-phenyl-2-(1-phenylpyrrolo[1,2-a]pyrazin-2-ium-2-yl)ethanone.
What is the SMILES notation for 1-phenyl-2-(1-phenylpyrrolo[1,2-a]pyrazin-2-ium-2-yl)ethanone?
The canonical SMILES for 1-phenyl-2-(1-phenylpyrrolo[1,2-a]pyrazin-2-ium-2-yl)ethanone is O=C(C[n+]1ccn2cccc2c1-c1ccccc1)c1ccccc1.
What is the InChIKey of 1-phenyl-2-(1-phenylpyrrolo[1,2-a]pyrazin-2-ium-2-yl)ethanone?
The InChIKey is YHWNHGIAHSRPMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N2O/c24-20(17-8-3-1-4-9-17)16-23-15-14-22-13-7-12-19(22)21(23)18-10-5-2-6-11-18/h1-15H,16H2/q+1.
What are the key properties of 1-phenyl-2-(1-phenylpyrrolo[1,2-a]pyrazin-2-ium-2-yl)ethanone?
1-phenyl-2-(1-phenylpyrrolo[1,2-a]pyrazin-2-ium-2-yl)ethanone has a molecular weight of 313.38 g/mol, XLogP of 3.78, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenyl-2-(1-phenylpyrrolo[1,2-a]pyrazin-2-ium-2-yl)ethanone is sourced from PubChem (CID 3122371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).