1-(4-Methoxyphenyl)-2-(6-methyl-1-propylpyrrolo[1,2-a]pyrazin-2-ium-2-yl)ethanone

C20H23N2O2+ — CID 3122374

IUPAC1-(4-methoxyphenyl)-2-(6-methyl-1-propylpyrrolo[1,2-a]pyrazin-2-ium-2-yl)ethanone
SMILESCCCC1=[N+](C=CN2C1=CC=C2C)CC(=O)C3=CC=C(C=C3)OC
InChIInChI=1S/C20H23N2O2/c1-4-5-18-19-11-6-15(2)22(19)13-12-21(18)14-20(23)16-7-9-17(24-3)10-8-16/h6-13H,4-5,14H2,1-3H3/q+1
InChIKeyCDXFZIKYBVZSKJ-UHFFFAOYSA-N
MW323.40 g/mol
LogP4.60
Rot. Bonds6

About 1-(4-Methoxyphenyl)-2-(6-methyl-1-propylpyrrolo[1,2-a]pyrazin-2-ium-2-yl)ethanone

1-(4-Methoxyphenyl)-2-(6-methyl-1-propylpyrrolo[1,2-a]pyrazin-2-ium-2-yl)ethanone (PubChem CID 3122374) has the molecular formula C20H23N2O2+ and a molecular weight of 323.40 g/mol. Its IUPAC name is 1-(4-methoxyphenyl)-2-(6-methyl-1-propylpyrrolo[1,2-a]pyrazin-2-ium-2-yl)ethanone.

Molecular Properties

Compound Name1-(4-Methoxyphenyl)-2-(6-methyl-1-propylpyrrolo[1,2-a]pyrazin-2-ium-2-yl)ethanone
PubChem CID3122374
Molecular FormulaC20H23N2O2+
Molecular Weight323.40 g/mol
Exact Mass323.18
IUPAC Name1-(4-methoxyphenyl)-2-(6-methyl-1-propylpyrrolo[1,2-a]pyrazin-2-ium-2-yl)ethanone
SMILESCCCC1=[N+](C=CN2C1=CC=C2C)CC(=O)C3=CC=C(C=C3)OC
InChIInChI=1S/C20H23N2O2/c1-4-5-18-19-11-6-15(2)22(19)13-12-21(18)14-20(23)16-7-9-17(24-3)10-8-16/h6-13H,4-5,14H2,1-3H3/q+1
InChIKeyCDXFZIKYBVZSKJ-UHFFFAOYSA-N
XLogP4.60
TPSA34.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms24
Complexity420

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.40
LogP ≤ 54.60
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-(4-Methoxyphenyl)-2-(6-methyl-1-propylpyrrolo[1,2-a]pyrazin-2-ium-2-yl)ethanone?
The IUPAC name of 1-(4-Methoxyphenyl)-2-(6-methyl-1-propylpyrrolo[1,2-a]pyrazin-2-ium-2-yl)ethanone (CID 3122374) is 1-(4-methoxyphenyl)-2-(6-methyl-1-propylpyrrolo[1,2-a]pyrazin-2-ium-2-yl)ethanone.
What is the SMILES notation for 1-(4-Methoxyphenyl)-2-(6-methyl-1-propylpyrrolo[1,2-a]pyrazin-2-ium-2-yl)ethanone?
The canonical SMILES for 1-(4-Methoxyphenyl)-2-(6-methyl-1-propylpyrrolo[1,2-a]pyrazin-2-ium-2-yl)ethanone is CCCC1=[N+](C=CN2C1=CC=C2C)CC(=O)C3=CC=C(C=C3)OC.
What is the InChIKey of 1-(4-Methoxyphenyl)-2-(6-methyl-1-propylpyrrolo[1,2-a]pyrazin-2-ium-2-yl)ethanone?
The InChIKey is CDXFZIKYBVZSKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N2O2/c1-4-5-18-19-11-6-15(2)22(19)13-12-21(18)14-20(23)16-7-9-17(24-3)10-8-16/h6-13H,4-5,14H2,1-3H3/q+1.
What are the key properties of 1-(4-Methoxyphenyl)-2-(6-methyl-1-propylpyrrolo[1,2-a]pyrazin-2-ium-2-yl)ethanone?
1-(4-Methoxyphenyl)-2-(6-methyl-1-propylpyrrolo[1,2-a]pyrazin-2-ium-2-yl)ethanone has a molecular weight of 323.40 g/mol, XLogP of 4.60, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-Methoxyphenyl)-2-(6-methyl-1-propylpyrrolo[1,2-a]pyrazin-2-ium-2-yl)ethanone is sourced from PubChem (CID 3122374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).