1-[1-(2,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]propan-2-one

C17H21NO — CID 82132146

IUPAC1-[1-(2,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]propan-2-one
SMILESCC(=O)Cc1cc(C)n(-c2ccc(C)cc2C)c1C
InChIInChI=1S/C17H21NO/c1-11-6-7-17(12(2)8-11)18-13(3)9-16(15(18)5)10-14(4)19/h6-9H,10H2,1-5H3
InChIKeyVTBSGVFWZAUYRI-UHFFFAOYSA-N
MW255.36 g/mol
LogP3.84
Rot. Bonds3

About 1-[1-(2,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]propan-2-one

1-[1-(2,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]propan-2-one (PubChem CID 82132146) has the molecular formula C17H21NO and a molecular weight of 255.36 g/mol. Its IUPAC name is 1-[1-(2,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]propan-2-one.

Molecular Properties

Compound Name1-[1-(2,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]propan-2-one
PubChem CID82132146
Molecular FormulaC17H21NO
Molecular Weight255.36 g/mol
Exact Mass255.16
IUPAC Name1-[1-(2,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]propan-2-one
SMILESCC(=O)Cc1cc(C)n(-c2ccc(C)cc2C)c1C
InChIInChI=1S/C17H21NO/c1-11-6-7-17(12(2)8-11)18-13(3)9-16(15(18)5)10-14(4)19/h6-9H,10H2,1-5H3
InChIKeyVTBSGVFWZAUYRI-UHFFFAOYSA-N
XLogP3.84
TPSA22.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.36
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]propan-2-one
CID 82130052
1-[4-acetyl-1-(2,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]ethanone
CID 2243422
2-[1-(2,4-dimethylphenyl)-6-methyl-4-oxopyridazin-3-yl]acetic acid
CID 82419241
1-[1-(3-chlorophenyl)-2,5-dimethylpyrrol-3-yl]propan-2-one
CID 82133166
1-(5-methyl-2-pyrrolidin-1-ylphenyl)propan-2-one
CID 117309875
3-[1-(2,4-dimethylphenyl)-6-methyl-4-oxopyridazin-3-yl]propanoyl chloride
CID 82419252
2-[1-(2,5-dimethylphenyl)-6-methyl-4-oxopyridazin-3-yl]acetic acid
CID 82420431
2-[1-(2,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-N-(4-ethoxyphenyl)-2-oxoacetamide
CID 22515492
1-(2-chloro-5-methylphenyl)propan-2-one
CID 58483794
1-(2,4-dimethylphenyl)-3-(ethylaminomethyl)-6-methylpyridazin-4-one
CID 82419228
1-[2-(2,5-dimethylpyrrol-1-yl)phenyl]propan-2-one
CID 118443934
N'-[(Z)-[1-(2,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-N-phenyloxamide
CID 94836783

Frequently Asked Questions

What is the IUPAC name of 1-[1-(2,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]propan-2-one?
The IUPAC name of 1-[1-(2,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]propan-2-one (CID 82132146) is 1-[1-(2,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]propan-2-one.
What is the SMILES notation for 1-[1-(2,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]propan-2-one?
The canonical SMILES for 1-[1-(2,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]propan-2-one is CC(=O)Cc1cc(C)n(-c2ccc(C)cc2C)c1C.
What is the InChIKey of 1-[1-(2,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]propan-2-one?
The InChIKey is VTBSGVFWZAUYRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO/c1-11-6-7-17(12(2)8-11)18-13(3)9-16(15(18)5)10-14(4)19/h6-9H,10H2,1-5H3.
What are the key properties of 1-[1-(2,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]propan-2-one?
1-[1-(2,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]propan-2-one has a molecular weight of 255.36 g/mol, XLogP of 3.84, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(2,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]propan-2-one is sourced from PubChem (CID 82132146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).