3-[2-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-1,2,3-benzotriazin-4-one

C22H20N4O3 — CID 2695547

IUPAC3-[2-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-1,2,3-benzotriazin-4-one
SMILESCOc1ccc(-n2c(C)cc(C(=O)Cn3nnc4ccccc4c3=O)c2C)cc1
InChIInChI=1S/C22H20N4O3/c1-14-12-19(15(2)26(14)16-8-10-17(29-3)11-9-16)21(27)13-25-22(28)18-6-4-5-7-20(18)23-24-25/h4-12H,13H2,1-3H3
InChIKeyMOEMSDSGCGUEOL-UHFFFAOYSA-N
MW388.43 g/mol
LogP3.09
Rot. Bonds5

About 3-[2-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-1,2,3-benzotriazin-4-one

3-[2-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-1,2,3-benzotriazin-4-one (PubChem CID 2695547) has the molecular formula C22H20N4O3 and a molecular weight of 388.43 g/mol. Its IUPAC name is 3-[2-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-1,2,3-benzotriazin-4-one.

Molecular Properties

Compound Name3-[2-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-1,2,3-benzotriazin-4-one
PubChem CID2695547
Molecular FormulaC22H20N4O3
Molecular Weight388.43 g/mol
Exact Mass388.15
IUPAC Name3-[2-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-1,2,3-benzotriazin-4-one
SMILESCOc1ccc(-n2c(C)cc(C(=O)Cn3nnc4ccccc4c3=O)c2C)cc1
InChIInChI=1S/C22H20N4O3/c1-14-12-19(15(2)26(14)16-8-10-17(29-3)11-9-16)21(27)13-25-22(28)18-6-4-5-7-20(18)23-24-25/h4-12H,13H2,1-3H3
InChIKeyMOEMSDSGCGUEOL-UHFFFAOYSA-N
XLogP3.09
TPSA79.01 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.43
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}

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Related Compounds

1-[1-(4-methoxyphenyl)-2,5-dimethyl-1H-pyrrol-3-yl]-2-(4-methylpiperidin-1-yl)ethanone
CID 704877
1-Benzyl-3-[2-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]imidazolidine-2,4,5-trione
CID 2418647
3-[2-[1-[4-(Difluoromethoxy)phenyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid
CID 2463084
N-(4-methoxyphenyl)-2-methyl-1,5-diphenylpyrrole-3-carboxamide
CID 2742316
4-{[4-(4-methoxyphenyl)piperazin-1-yl]carbonyl}-2,9-dimethyl-2,9-dihydro-1H-beta-carbolin-1-one
CID 3243804
ethyl 1-[2-(4-methoxy-N-methylanilino)-2-oxoethyl]-2-methyl-5-phenylpyrrole-3-carboxylate
CID 3580045
2-[2-[1-(4-Methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]isoindole-1,3-dione
CID 4804971
3-[3-acetyl-5-(4-fluorophenyl)-2-methyl-1H-pyrrol-1-yl]-N-(4-ethoxyphenyl)propanamide
CID 5061569
ethyl 1-{3-[4-(4-methoxyphenyl)piperazin-1-yl]-3-oxopropyl}-2-methyl-5-phenyl-1H-pyrrole-3-carboxylate
CID 12005408
N-Butyl-N-ethyl-3-(4-methoxyphenyl)-5-methyl-4-oxo-3H,4H,5H-pyridazino[4,5-B]indole-1-carboxamide
CID 16020015
N-Benzyl-N-ethyl-3-(4-methoxyphenyl)-5-methyl-4-oxo-3H,4H,5H-pyridazino[4,5-B]indole-1-carboxamide
CID 16020089
2-(4-methoxyphenyl)-3-methyl-5-(piperidin-1-yl)-1-o-tolyl-6,7-dihydro-1H-pyrrolo[3,2-c]pyridin-4(5H)-one
CID 22038471

Frequently Asked Questions

What is the IUPAC name of 3-[2-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-1,2,3-benzotriazin-4-one?
The IUPAC name of 3-[2-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-1,2,3-benzotriazin-4-one (CID 2695547) is 3-[2-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-1,2,3-benzotriazin-4-one.
What is the SMILES notation for 3-[2-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-1,2,3-benzotriazin-4-one?
The canonical SMILES for 3-[2-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-1,2,3-benzotriazin-4-one is COc1ccc(-n2c(C)cc(C(=O)Cn3nnc4ccccc4c3=O)c2C)cc1.
What is the InChIKey of 3-[2-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-1,2,3-benzotriazin-4-one?
The InChIKey is MOEMSDSGCGUEOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N4O3/c1-14-12-19(15(2)26(14)16-8-10-17(29-3)11-9-16)21(27)13-25-22(28)18-6-4-5-7-20(18)23-24-25/h4-12H,13H2,1-3H3.
What are the key properties of 3-[2-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-1,2,3-benzotriazin-4-one?
3-[2-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-1,2,3-benzotriazin-4-one has a molecular weight of 388.43 g/mol, XLogP of 3.09, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-1,2,3-benzotriazin-4-one is sourced from PubChem (CID 2695547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).