1-(4-bromophenyl)-2,5-dimethyl-N-pyrrolidin-3-ylpyrrole-3-carboxamide

C17H20BrN3O — CID 119453825

IUPAC1-(4-bromophenyl)-2,5-dimethyl-N-pyrrolidin-3-ylpyrrole-3-carboxamide
SMILESCc1cc(C(=O)NC2CCNC2)c(C)n1-c1ccc(Br)cc1
InChIInChI=1S/C17H20BrN3O/c1-11-9-16(17(22)20-14-7-8-19-10-14)12(2)21(11)15-5-3-13(18)4-6-15/h3-6,9,14,19H,7-8,10H2,1-2H3,(H,20,22)
InChIKeyCEFXVHDUTHFIHF-UHFFFAOYSA-N
MW362.27 g/mol
LogP2.95
Rot. Bonds3

About 1-(4-bromophenyl)-2,5-dimethyl-N-pyrrolidin-3-ylpyrrole-3-carboxamide

1-(4-bromophenyl)-2,5-dimethyl-N-pyrrolidin-3-ylpyrrole-3-carboxamide (PubChem CID 119453825) has the molecular formula C17H20BrN3O and a molecular weight of 362.27 g/mol. Its IUPAC name is 1-(4-bromophenyl)-2,5-dimethyl-N-pyrrolidin-3-ylpyrrole-3-carboxamide.

Molecular Properties

Compound Name1-(4-bromophenyl)-2,5-dimethyl-N-pyrrolidin-3-ylpyrrole-3-carboxamide
PubChem CID119453825
Molecular FormulaC17H20BrN3O
Molecular Weight362.27 g/mol
Exact Mass361.08
IUPAC Name1-(4-bromophenyl)-2,5-dimethyl-N-pyrrolidin-3-ylpyrrole-3-carboxamide
SMILESCc1cc(C(=O)NC2CCNC2)c(C)n1-c1ccc(Br)cc1
InChIInChI=1S/C17H20BrN3O/c1-11-9-16(17(22)20-14-7-8-19-10-14)12(2)21(11)15-5-3-13(18)4-6-15/h3-6,9,14,19H,7-8,10H2,1-2H3,(H,20,22)
InChIKeyCEFXVHDUTHFIHF-UHFFFAOYSA-N
XLogP2.95
TPSA46.06 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.27
LogP ≤ 52.95
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-pyrrolidin-3-ylpyrrole-3-carboxamide;hydrochloride
CID 119453392
1-(3-bromophenyl)-2,5-dimethyl-N-piperidin-4-ylpyrrole-3-carboxamide
CID 119389561
1-(4-bromophenyl)-5-methyl-N-pyrrolidin-3-ylpyrazole-4-carboxamide;hydrochloride
CID 119451537
2,5-dimethyl-1-(2-methylphenyl)-N-pyrrolidin-3-ylpyrrole-3-carboxamide;hydrochloride
CID 119453913
4-bromo-2-methyl-N-[(3R)-pyrrolidin-3-yl]benzamide
CID 79689167
4-bromo-2-methyl-N-pyrrolidin-3-ylbenzamide;hydrochloride
CID 119451440
1-(4-bromophenyl)-N-[5-(cyclopropylcarbamoyl)-2-methylphenyl]-2,5-dimethylpyrrole-3-carboxamide
CID 55964791
1-(4-chlorophenyl)-2,5-dimethyl-N-(2-methylpiperidin-4-yl)pyrrole-3-carboxamide
CID 120602268
1-(4-bromophenyl)-5-methyl-N-piperidin-3-ylpyrazole-4-carboxamide;hydrochloride
CID 119426369
2,5-dimethyl-1-(2-methylphenyl)-N-piperidin-4-ylpyrrole-3-carboxamide;hydrochloride
CID 119390059
1-(4-bromophenyl)-2,5-dimethyl-N-[2-(methylamino)ethyl]pyrrole-3-carboxamide
CID 119503905
4-bromo-N-pyrrolidin-3-ylbenzamide;hydrochloride
CID 119453836

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromophenyl)-2,5-dimethyl-N-pyrrolidin-3-ylpyrrole-3-carboxamide?
The IUPAC name of 1-(4-bromophenyl)-2,5-dimethyl-N-pyrrolidin-3-ylpyrrole-3-carboxamide (CID 119453825) is 1-(4-bromophenyl)-2,5-dimethyl-N-pyrrolidin-3-ylpyrrole-3-carboxamide.
What is the SMILES notation for 1-(4-bromophenyl)-2,5-dimethyl-N-pyrrolidin-3-ylpyrrole-3-carboxamide?
The canonical SMILES for 1-(4-bromophenyl)-2,5-dimethyl-N-pyrrolidin-3-ylpyrrole-3-carboxamide is Cc1cc(C(=O)NC2CCNC2)c(C)n1-c1ccc(Br)cc1.
What is the InChIKey of 1-(4-bromophenyl)-2,5-dimethyl-N-pyrrolidin-3-ylpyrrole-3-carboxamide?
The InChIKey is CEFXVHDUTHFIHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20BrN3O/c1-11-9-16(17(22)20-14-7-8-19-10-14)12(2)21(11)15-5-3-13(18)4-6-15/h3-6,9,14,19H,7-8,10H2,1-2H3,(H,20,22).
What are the key properties of 1-(4-bromophenyl)-2,5-dimethyl-N-pyrrolidin-3-ylpyrrole-3-carboxamide?
1-(4-bromophenyl)-2,5-dimethyl-N-pyrrolidin-3-ylpyrrole-3-carboxamide has a molecular weight of 362.27 g/mol, XLogP of 2.95, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromophenyl)-2,5-dimethyl-N-pyrrolidin-3-ylpyrrole-3-carboxamide is sourced from PubChem (CID 119453825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).