1-(3-bromophenyl)-2,5-dimethyl-N-pyrrolidin-3-ylpyrrole-3-carboxamide;hydrochloride

C17H21BrClN3O — CID 119453392

IUPAC1-(3-bromophenyl)-2,5-dimethyl-N-pyrrolidin-3-ylpyrrole-3-carboxamide;hydrochloride
SMILESCc1cc(C(=O)NC2CCNC2)c(C)n1-c1cccc(Br)c1.Cl
InChIInChI=1S/C17H20BrN3O.ClH/c1-11-8-16(17(22)20-14-6-7-19-10-14)12(2)21(11)15-5-3-4-13(18)9-15;/h3-5,8-9,14,19H,6-7,10H2,1-2H3,(H,20,22);1H
InChIKeyZRZUPBGKSSRKPM-UHFFFAOYSA-N
MW398.73 g/mol
LogP3.37
Rot. Bonds3

About 1-(3-bromophenyl)-2,5-dimethyl-N-pyrrolidin-3-ylpyrrole-3-carboxamide;hydrochloride

1-(3-bromophenyl)-2,5-dimethyl-N-pyrrolidin-3-ylpyrrole-3-carboxamide;hydrochloride (PubChem CID 119453392) has the molecular formula C17H21BrClN3O and a molecular weight of 398.73 g/mol. Its IUPAC name is 1-(3-bromophenyl)-2,5-dimethyl-N-pyrrolidin-3-ylpyrrole-3-carboxamide;hydrochloride.

Molecular Properties

Compound Name1-(3-bromophenyl)-2,5-dimethyl-N-pyrrolidin-3-ylpyrrole-3-carboxamide;hydrochloride
PubChem CID119453392
Molecular FormulaC17H21BrClN3O
Molecular Weight398.73 g/mol
Exact Mass397.06
IUPAC Name1-(3-bromophenyl)-2,5-dimethyl-N-pyrrolidin-3-ylpyrrole-3-carboxamide;hydrochloride
SMILESCc1cc(C(=O)NC2CCNC2)c(C)n1-c1cccc(Br)c1.Cl
InChIInChI=1S/C17H20BrN3O.ClH/c1-11-8-16(17(22)20-14-6-7-19-10-14)12(2)21(11)15-5-3-4-13(18)9-15;/h3-5,8-9,14,19H,6-7,10H2,1-2H3,(H,20,22);1H
InChIKeyZRZUPBGKSSRKPM-UHFFFAOYSA-N
XLogP3.37
TPSA46.06 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.73
LogP ≤ 53.37
H-Bond Donors ≤ 52
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-dimethyl-N-piperidin-4-ylpyrrole-3-carboxamide
CID 119389561
1-(4-bromophenyl)-2,5-dimethyl-N-pyrrolidin-3-ylpyrrole-3-carboxamide
CID 119453825
2,5-dimethyl-1-(2-methylphenyl)-N-pyrrolidin-3-ylpyrrole-3-carboxamide;hydrochloride
CID 119453913
1-(3-bromophenyl)-2,5-dimethyl-N-[1-[2-(methylamino)-2-oxoethyl]piperidin-4-yl]pyrrole-3-carboxamide
CID 52710868
1-(3-chlorophenyl)-2,5-dimethyl-N-(3-methylpiperidin-4-yl)pyrrole-3-carboxamide;hydrochloride
CID 120556705
1-(3-bromophenyl)-N-[(4-hydroxypyrrolidin-3-yl)methyl]-2,5-dimethylpyrrole-3-carboxamide
CID 120946815
[1-(3-bromophenyl)-2,5-dimethylpyrrol-3-yl]-piperazin-1-ylmethanone;hydrochloride
CID 119403147
[1-(3-bromophenyl)-2,5-dimethylpyrrol-3-yl]-[4-(methylamino)piperidin-1-yl]methanone;hydrochloride
CID 119563231
4-bromo-2-methyl-N-pyrrolidin-3-ylbenzamide;hydrochloride
CID 119451440
2,5-dimethyl-1-(2-methylphenyl)-N-piperidin-4-ylpyrrole-3-carboxamide;hydrochloride
CID 119390059
4-bromo-2-methyl-N-[(3R)-pyrrolidin-3-yl]benzamide
CID 79689167
3-bromo-2-methyl-N-[(3S)-pyrrolidin-3-yl]benzamide
CID 79688434

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromophenyl)-2,5-dimethyl-N-pyrrolidin-3-ylpyrrole-3-carboxamide;hydrochloride?
The IUPAC name of 1-(3-bromophenyl)-2,5-dimethyl-N-pyrrolidin-3-ylpyrrole-3-carboxamide;hydrochloride (CID 119453392) is 1-(3-bromophenyl)-2,5-dimethyl-N-pyrrolidin-3-ylpyrrole-3-carboxamide;hydrochloride.
What is the SMILES notation for 1-(3-bromophenyl)-2,5-dimethyl-N-pyrrolidin-3-ylpyrrole-3-carboxamide;hydrochloride?
The canonical SMILES for 1-(3-bromophenyl)-2,5-dimethyl-N-pyrrolidin-3-ylpyrrole-3-carboxamide;hydrochloride is Cc1cc(C(=O)NC2CCNC2)c(C)n1-c1cccc(Br)c1.Cl.
What is the InChIKey of 1-(3-bromophenyl)-2,5-dimethyl-N-pyrrolidin-3-ylpyrrole-3-carboxamide;hydrochloride?
The InChIKey is ZRZUPBGKSSRKPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20BrN3O.ClH/c1-11-8-16(17(22)20-14-6-7-19-10-14)12(2)21(11)15-5-3-4-13(18)9-15;/h3-5,8-9,14,19H,6-7,10H2,1-2H3,(H,20,22);1H.
What are the key properties of 1-(3-bromophenyl)-2,5-dimethyl-N-pyrrolidin-3-ylpyrrole-3-carboxamide;hydrochloride?
1-(3-bromophenyl)-2,5-dimethyl-N-pyrrolidin-3-ylpyrrole-3-carboxamide;hydrochloride has a molecular weight of 398.73 g/mol, XLogP of 3.37, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromophenyl)-2,5-dimethyl-N-pyrrolidin-3-ylpyrrole-3-carboxamide;hydrochloride is sourced from PubChem (CID 119453392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).