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

C17H18ClN3O — CID 71006969

IUPAC1-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-2-(4,5-dihydroimidazol-1-yl)ethanone
SMILESCc1cc(C(=O)CN2C=NCC2)c(C)n1-c1ccc(Cl)cc1
InChIInChI=1S/C17H18ClN3O/c1-12-9-16(17(22)10-20-8-7-19-11-20)13(2)21(12)15-5-3-14(18)4-6-15/h3-6,9,11H,7-8,10H2,1-2H3
InChIKeyLDAFSCQCWZIORF-UHFFFAOYSA-N
MW315.80 g/mol
LogP3.27
Rot. Bonds4

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

1-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-2-(4,5-dihydroimidazol-1-yl)ethanone (PubChem CID 71006969) has the molecular formula C17H18ClN3O and a molecular weight of 315.80 g/mol. Its IUPAC name is 1-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-2-(4,5-dihydroimidazol-1-yl)ethanone.

Molecular Properties

Compound Name1-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-2-(4,5-dihydroimidazol-1-yl)ethanone
PubChem CID71006969
Molecular FormulaC17H18ClN3O
Molecular Weight315.80 g/mol
Exact Mass315.11
IUPAC Name1-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-2-(4,5-dihydroimidazol-1-yl)ethanone
SMILESCc1cc(C(=O)CN2C=NCC2)c(C)n1-c1ccc(Cl)cc1
InChIInChI=1S/C17H18ClN3O/c1-12-9-16(17(22)10-20-8-7-19-11-20)13(2)21(12)15-5-3-14(18)4-6-15/h3-6,9,11H,7-8,10H2,1-2H3
InChIKeyLDAFSCQCWZIORF-UHFFFAOYSA-N
XLogP3.27
TPSA37.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.80
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-amino-1-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]ethanone
CID 152935672
3-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-3-oxopropanenitrile
CID 2478622
4-[2-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-1,2,4-triazole-3-carbonitrile
CID 17426625
1-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-2-[(4-chlorophenyl)methylamino]ethanone
CID 4680505
1-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-2-piperidin-4-ylethanone
CID 148921903
1-[1-(4-chloro-3-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-piperidin-1-ylethanone
CID 122431039
ethyl 2-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoacetate
CID 70984214
(5R)-5-(4-chlorophenyl)-3-[2-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-5-methylimidazolidine-2,4-dione
CID 41100981
2-(4-chloroanilino)-1-(2,5-dimethyl-1-phenylpyrrol-3-yl)ethanone
CID 110654783
3'-[2-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]spiro[2,3-dihydrochromene-4,5'-imidazolidine]-2',4'-dione
CID 42986364
2-(4-acetylpiperazin-1-ium-1-yl)-1-[1-(3-chloro-4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]ethanone
CID 9276195
3-[2-[1-(3-chloro-4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-1-methylimidazolidine-2,4-dione
CID 9465783

Frequently Asked Questions

What is the IUPAC name of 1-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-2-(4,5-dihydroimidazol-1-yl)ethanone?
The IUPAC name of 1-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-2-(4,5-dihydroimidazol-1-yl)ethanone (CID 71006969) is 1-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-2-(4,5-dihydroimidazol-1-yl)ethanone.
What is the SMILES notation for 1-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-2-(4,5-dihydroimidazol-1-yl)ethanone?
The canonical SMILES for 1-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-2-(4,5-dihydroimidazol-1-yl)ethanone is Cc1cc(C(=O)CN2C=NCC2)c(C)n1-c1ccc(Cl)cc1.
What is the InChIKey of 1-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-2-(4,5-dihydroimidazol-1-yl)ethanone?
The InChIKey is LDAFSCQCWZIORF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClN3O/c1-12-9-16(17(22)10-20-8-7-19-11-20)13(2)21(12)15-5-3-14(18)4-6-15/h3-6,9,11H,7-8,10H2,1-2H3.
What are the key properties of 1-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-2-(4,5-dihydroimidazol-1-yl)ethanone?
1-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-2-(4,5-dihydroimidazol-1-yl)ethanone has a molecular weight of 315.80 g/mol, XLogP of 3.27, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-2-(4,5-dihydroimidazol-1-yl)ethanone is sourced from PubChem (CID 71006969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).