1-[4-acetyl-1-(3-amino-4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]ethanone

C16H17ClN2O2 — CID 804666

IUPAC1-[4-acetyl-1-(3-amino-4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]ethanone
SMILESCC(=O)c1c(C(C)=O)c(C)n(-c2ccc(Cl)c(N)c2)c1C
InChIInChI=1S/C16H17ClN2O2/c1-8-15(10(3)20)16(11(4)21)9(2)19(8)12-5-6-13(17)14(18)7-12/h5-7H,18H2,1-4H3
InChIKeyBAJZYTQCGLYRHM-UHFFFAOYSA-N
MW304.78 g/mol
LogP3.73
Rot. Bonds3

About 1-[4-acetyl-1-(3-amino-4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]ethanone

1-[4-acetyl-1-(3-amino-4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]ethanone (PubChem CID 804666) has the molecular formula C16H17ClN2O2 and a molecular weight of 304.78 g/mol. Its IUPAC name is 1-[4-acetyl-1-(3-amino-4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]ethanone.

Molecular Properties

Compound Name1-[4-acetyl-1-(3-amino-4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]ethanone
PubChem CID804666
Molecular FormulaC16H17ClN2O2
Molecular Weight304.78 g/mol
Exact Mass304.10
IUPAC Name1-[4-acetyl-1-(3-amino-4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]ethanone
SMILESCC(=O)c1c(C(C)=O)c(C)n(-c2ccc(Cl)c(N)c2)c1C
InChIInChI=1S/C16H17ClN2O2/c1-8-15(10(3)20)16(11(4)21)9(2)19(8)12-5-6-13(17)14(18)7-12/h5-7H,18H2,1-4H3
InChIKeyBAJZYTQCGLYRHM-UHFFFAOYSA-N
XLogP3.73
TPSA65.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.78
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(4-chlorophenyl)-2,5-dimethyl-1H-pyrrole-3-carbaldehyde
CID 2785416
1-(1-(4-chlorophenyl)-2,5-dimethyl-1H-pyrrol-3-yl)-2-(piperidin-1-yl)ethanone
CID 675477
2-Chloro-N-[5-(3,4-diacetyl-2,5-dimethyl-pyrrol-1-yl)-2-methyl-phenyl]-benzamide
CID 1147071
N-(4-chlorophenyl)-2,5-dimethyl-1-phenyl-1H-pyrrole-3-carboxamide
CID 2742284
2-[1-(4-chlorophenyl)-2,5-dimethyl-1H-pyrrol-3-yl]-N,N-dimethyl-2-oxoacetamide
CID 3830712
1,1'-[1-(4-aminophenyl)-2,5-dimethyl-1H-pyrrole-3,4-diyl]diethanone
CID 729794
Acetamide, N-[4-(3,4-diacetyl-2,5-dimethyl-1H-pyrrol-1-yl)phenyl]-
CID 876891
1-[4-Acetyl-1-(4-chloro-benzyl)-2,5-dimethyl-1H-pyrrol-3-yl]-ethanone
CID 729793
1-[1-(4-chlorophenyl)-2,5-dimethyl-1H-pyrrol-3-yl]-2-(1-pyrrolidinyl)ethanone
CID 1536671
3-[1-(4-chlorophenyl)-2,5-dimethyl-1H-pyrrol-3-yl]-3-oxopropanenitrile
CID 2478622
1-[4-Acetyl-1-(2-aminophenyl)-2,5-dimethylpyrrol-3-yl]ethanone
CID 706740
1-[4-Acetyl-1-(3-amino-4-methylphenyl)-2,5-dimethylpyrrol-3-yl]ethanone
CID 740470

Frequently Asked Questions

What is the IUPAC name of 1-[4-acetyl-1-(3-amino-4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]ethanone?
The IUPAC name of 1-[4-acetyl-1-(3-amino-4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]ethanone (CID 804666) is 1-[4-acetyl-1-(3-amino-4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]ethanone.
What is the SMILES notation for 1-[4-acetyl-1-(3-amino-4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]ethanone?
The canonical SMILES for 1-[4-acetyl-1-(3-amino-4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]ethanone is CC(=O)c1c(C(C)=O)c(C)n(-c2ccc(Cl)c(N)c2)c1C.
What is the InChIKey of 1-[4-acetyl-1-(3-amino-4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]ethanone?
The InChIKey is BAJZYTQCGLYRHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClN2O2/c1-8-15(10(3)20)16(11(4)21)9(2)19(8)12-5-6-13(17)14(18)7-12/h5-7H,18H2,1-4H3.
What are the key properties of 1-[4-acetyl-1-(3-amino-4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]ethanone?
1-[4-acetyl-1-(3-amino-4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]ethanone has a molecular weight of 304.78 g/mol, XLogP of 3.73, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-acetyl-1-(3-amino-4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]ethanone is sourced from PubChem (CID 804666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).