1-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]propan-2-one

C16H19NO — CID 82130052

IUPAC1-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]propan-2-one
SMILESCC(=O)Cc1cc(C)n(-c2ccc(C)cc2)c1C
InChIInChI=1S/C16H19NO/c1-11-5-7-16(8-6-11)17-12(2)9-15(14(17)4)10-13(3)18/h5-9H,10H2,1-4H3
InChIKeyFCRRWSOXTRKKRW-UHFFFAOYSA-N
MW241.33 g/mol
LogP3.53
Rot. Bonds3

About 1-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]propan-2-one

1-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]propan-2-one (PubChem CID 82130052) has the molecular formula C16H19NO and a molecular weight of 241.33 g/mol. Its IUPAC name is 1-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]propan-2-one.

Molecular Properties

Compound Name1-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]propan-2-one
PubChem CID82130052
Molecular FormulaC16H19NO
Molecular Weight241.33 g/mol
Exact Mass241.15
IUPAC Name1-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]propan-2-one
SMILESCC(=O)Cc1cc(C)n(-c2ccc(C)cc2)c1C
InChIInChI=1S/C16H19NO/c1-11-5-7-16(8-6-11)17-12(2)9-15(14(17)4)10-13(3)18/h5-9H,10H2,1-4H3
InChIKeyFCRRWSOXTRKKRW-UHFFFAOYSA-N
XLogP3.53
TPSA22.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.33
LogP ≤ 53.53
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-[1-(2,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]propan-2-one
CID 82132146
1-[1-(3-chlorophenyl)-2,5-dimethylpyrrol-3-yl]propan-2-one
CID 82133166
2-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-N-methyl-N-propan-2-ylacetamide
CID 78844029
1-[1-(3-bromophenyl)-2,5-dimethylpyrrol-3-yl]propan-2-one
CID 82135247
1-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-2-iodoethanone
CID 90316003
2,3,5-trimethyl-1-(4-methylphenyl)pyrrole
CID 139373855
2-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-N-(3-methyl-1,1-dioxothiolan-3-yl)acetamide
CID 78824473
1-[[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methyl]-3-(4-methylphenyl)urea
CID 20928382
2-[1-(3-chloro-4-methylphenyl)-2,5-dimethylpyrrol-3-yl]acetic acid
CID 3039305
1-[4-(2,5-dimethylpyrrol-1-yl)phenyl]propan-2-one
CID 146002630
N-[[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]methyl]butan-1-amine
CID 50850582
N-[4-[[2-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-2-oxoethyl]amino]phenyl]acetamide
CID 110655035

Frequently Asked Questions

What is the IUPAC name of 1-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]propan-2-one?
The IUPAC name of 1-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]propan-2-one (CID 82130052) is 1-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]propan-2-one.
What is the SMILES notation for 1-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]propan-2-one?
The canonical SMILES for 1-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]propan-2-one is CC(=O)Cc1cc(C)n(-c2ccc(C)cc2)c1C.
What is the InChIKey of 1-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]propan-2-one?
The InChIKey is FCRRWSOXTRKKRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO/c1-11-5-7-16(8-6-11)17-12(2)9-15(14(17)4)10-13(3)18/h5-9H,10H2,1-4H3.
What are the key properties of 1-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]propan-2-one?
1-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]propan-2-one has a molecular weight of 241.33 g/mol, XLogP of 3.53, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]propan-2-one is sourced from PubChem (CID 82130052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).