[1-(3-bromophenyl)-2,5-dimethylpyrrol-3-yl]-piperazin-1-ylmethanone;hydrochloride

C17H21BrClN3O — CID 119403147

IUPAC[1-(3-bromophenyl)-2,5-dimethylpyrrol-3-yl]-piperazin-1-ylmethanone;hydrochloride
SMILESCc1cc(C(=O)N2CCNCC2)c(C)n1-c1cccc(Br)c1.Cl
InChIInChI=1S/C17H20BrN3O.ClH/c1-12-10-16(17(22)20-8-6-19-7-9-20)13(2)21(12)15-5-3-4-14(18)11-15;/h3-5,10-11,19H,6-9H2,1-2H3;1H
InChIKeyRGRYLVFVMYNIBH-UHFFFAOYSA-N
MW398.73 g/mol
LogP3.32
Rot. Bonds2

About [1-(3-bromophenyl)-2,5-dimethylpyrrol-3-yl]-piperazin-1-ylmethanone;hydrochloride

[1-(3-bromophenyl)-2,5-dimethylpyrrol-3-yl]-piperazin-1-ylmethanone;hydrochloride (PubChem CID 119403147) has the molecular formula C17H21BrClN3O and a molecular weight of 398.73 g/mol. Its IUPAC name is [1-(3-bromophenyl)-2,5-dimethylpyrrol-3-yl]-piperazin-1-ylmethanone;hydrochloride.

Molecular Properties

Compound Name[1-(3-bromophenyl)-2,5-dimethylpyrrol-3-yl]-piperazin-1-ylmethanone;hydrochloride
PubChem CID119403147
Molecular FormulaC17H21BrClN3O
Molecular Weight398.73 g/mol
Exact Mass397.06
IUPAC Name[1-(3-bromophenyl)-2,5-dimethylpyrrol-3-yl]-piperazin-1-ylmethanone;hydrochloride
SMILESCc1cc(C(=O)N2CCNCC2)c(C)n1-c1cccc(Br)c1.Cl
InChIInChI=1S/C17H20BrN3O.ClH/c1-12-10-16(17(22)20-8-6-19-7-9-20)13(2)21(12)15-5-3-4-14(18)11-15;/h3-5,10-11,19H,6-9H2,1-2H3;1H
InChIKeyRGRYLVFVMYNIBH-UHFFFAOYSA-N
XLogP3.32
TPSA37.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.73
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[1-(3-bromophenyl)-2,5-dimethylpyrrol-3-yl]-(1,4-diazepan-1-yl)methanone
CID 119417851
[1-(3-bromophenyl)-2,5-dimethylpyrrol-3-yl]-[4-(methylamino)piperidin-1-yl]methanone;hydrochloride
CID 119563231
1-(3-bromophenyl)-2,5-dimethyl-N-piperidin-4-ylpyrrole-3-carboxamide
CID 119389561
1-(3-bromophenyl)-2,5-dimethyl-N-pyrrolidin-3-ylpyrrole-3-carboxamide;hydrochloride
CID 119453392
1,4-diazepan-1-yl-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methanone
CID 119417104
1-[1-(3-bromophenyl)-2,5-dimethylpyrrol-3-yl]-2-chloroethanone
CID 2125349
(4-bromo-2-methylphenyl)-piperazin-1-ylmethanone
CID 43629489
1-(3-bromophenyl)-N-[(4-hydroxypyrrolidin-3-yl)methyl]-2,5-dimethylpyrrole-3-carboxamide
CID 120946815
(1-benzyl-2,5-dimethylpyrrol-3-yl)-piperazin-1-ylmethanone;hydrochloride
CID 119401713
2,5-dimethyl-1-(3-methylphenyl)pyrrole-3-carboxylic acid
CID 2339295
N-[(2S)-1-aminopropan-2-yl]-1-(3-bromophenyl)-2,5-dimethylpyrrole-3-carboxamide;hydrochloride
CID 120508435
1-[1-(3-bromophenyl)-2,5-dimethylpyrrol-3-yl]propan-2-one
CID 82135247

Frequently Asked Questions

What is the IUPAC name of [1-(3-bromophenyl)-2,5-dimethylpyrrol-3-yl]-piperazin-1-ylmethanone;hydrochloride?
The IUPAC name of [1-(3-bromophenyl)-2,5-dimethylpyrrol-3-yl]-piperazin-1-ylmethanone;hydrochloride (CID 119403147) is [1-(3-bromophenyl)-2,5-dimethylpyrrol-3-yl]-piperazin-1-ylmethanone;hydrochloride.
What is the SMILES notation for [1-(3-bromophenyl)-2,5-dimethylpyrrol-3-yl]-piperazin-1-ylmethanone;hydrochloride?
The canonical SMILES for [1-(3-bromophenyl)-2,5-dimethylpyrrol-3-yl]-piperazin-1-ylmethanone;hydrochloride is Cc1cc(C(=O)N2CCNCC2)c(C)n1-c1cccc(Br)c1.Cl.
What is the InChIKey of [1-(3-bromophenyl)-2,5-dimethylpyrrol-3-yl]-piperazin-1-ylmethanone;hydrochloride?
The InChIKey is RGRYLVFVMYNIBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20BrN3O.ClH/c1-12-10-16(17(22)20-8-6-19-7-9-20)13(2)21(12)15-5-3-4-14(18)11-15;/h3-5,10-11,19H,6-9H2,1-2H3;1H.
What are the key properties of [1-(3-bromophenyl)-2,5-dimethylpyrrol-3-yl]-piperazin-1-ylmethanone;hydrochloride?
[1-(3-bromophenyl)-2,5-dimethylpyrrol-3-yl]-piperazin-1-ylmethanone;hydrochloride has a molecular weight of 398.73 g/mol, XLogP of 3.32, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(3-bromophenyl)-2,5-dimethylpyrrol-3-yl]-piperazin-1-ylmethanone;hydrochloride is sourced from PubChem (CID 119403147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).