1-(4-bromophenyl)-3-cyano-N-(3,4-dimethylphenyl)pyrrole-2-carboxamide

C20H16BrN3O — CID 42748879

IUPAC1-(4-bromophenyl)-3-cyano-N-(3,4-dimethylphenyl)pyrrole-2-carboxamide
SMILESCc1ccc(NC(=O)c2c(C#N)ccn2-c2ccc(Br)cc2)cc1C
InChIInChI=1S/C20H16BrN3O/c1-13-3-6-17(11-14(13)2)23-20(25)19-15(12-22)9-10-24(19)18-7-4-16(21)5-8-18/h3-11H,1-2H3,(H,23,25)
InChIKeyDAKFBPZNLFOCNK-UHFFFAOYSA-N
MW394.27 g/mol
LogP4.98
Rot. Bonds3

About 1-(4-bromophenyl)-3-cyano-N-(3,4-dimethylphenyl)pyrrole-2-carboxamide

1-(4-bromophenyl)-3-cyano-N-(3,4-dimethylphenyl)pyrrole-2-carboxamide (PubChem CID 42748879) has the molecular formula C20H16BrN3O and a molecular weight of 394.27 g/mol. Its IUPAC name is 1-(4-bromophenyl)-3-cyano-N-(3,4-dimethylphenyl)pyrrole-2-carboxamide.

Molecular Properties

Compound Name1-(4-bromophenyl)-3-cyano-N-(3,4-dimethylphenyl)pyrrole-2-carboxamide
PubChem CID42748879
Molecular FormulaC20H16BrN3O
Molecular Weight394.27 g/mol
Exact Mass393.05
IUPAC Name1-(4-bromophenyl)-3-cyano-N-(3,4-dimethylphenyl)pyrrole-2-carboxamide
SMILESCc1ccc(NC(=O)c2c(C#N)ccn2-c2ccc(Br)cc2)cc1C
InChIInChI=1S/C20H16BrN3O/c1-13-3-6-17(11-14(13)2)23-20(25)19-15(12-22)9-10-24(19)18-7-4-16(21)5-8-18/h3-11H,1-2H3,(H,23,25)
InChIKeyDAKFBPZNLFOCNK-UHFFFAOYSA-N
XLogP4.98
TPSA57.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.27
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-benzyl-3-cyano-1-(3,4-dimethylphenyl)pyrrole-2-carboxamide
CID 809837
4-N-(2-cyanophenyl)-1-N-(3,4-dimethylphenyl)benzene-1,4-dicarboxamide
CID 109049652
1-(3-bromophenyl)-3-cyano-N-(3-methylbutyl)pyrrole-2-carboxamide
CID 5104581
1-cyano-N-(3,4-dimethylphenyl)formamide
CID 4056837
(Z)-N-(4-bromophenyl)-N'-(3,4-dimethylphenyl)but-2-enediamide
CID 71511657
2-(4-bromophenyl)-N-(3,4-dimethylphenyl)acetamide
CID 2268328
4-bromo-N-(3,4-dimethylphenyl)-3-methylbenzamide
CID 113396743
4-bromo-N-(3,4-dimethylphenyl)-1-methylpyrrole-2-carboxamide
CID 43410978
2-cyano-N-(3,4-dimethylphenyl)acetamide
CID 2345033
5-bromo-2-(3,4-dimethylanilino)benzonitrile
CID 114890407
4-(cyanomethyl)-N-(3,4-dimethylphenyl)benzamide
CID 82179426
N-(5-bromo-2-cyanophenyl)-3-methoxy-4-methylbenzamide
CID 104880206

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromophenyl)-3-cyano-N-(3,4-dimethylphenyl)pyrrole-2-carboxamide?
The IUPAC name of 1-(4-bromophenyl)-3-cyano-N-(3,4-dimethylphenyl)pyrrole-2-carboxamide (CID 42748879) is 1-(4-bromophenyl)-3-cyano-N-(3,4-dimethylphenyl)pyrrole-2-carboxamide.
What is the SMILES notation for 1-(4-bromophenyl)-3-cyano-N-(3,4-dimethylphenyl)pyrrole-2-carboxamide?
The canonical SMILES for 1-(4-bromophenyl)-3-cyano-N-(3,4-dimethylphenyl)pyrrole-2-carboxamide is Cc1ccc(NC(=O)c2c(C#N)ccn2-c2ccc(Br)cc2)cc1C.
What is the InChIKey of 1-(4-bromophenyl)-3-cyano-N-(3,4-dimethylphenyl)pyrrole-2-carboxamide?
The InChIKey is DAKFBPZNLFOCNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16BrN3O/c1-13-3-6-17(11-14(13)2)23-20(25)19-15(12-22)9-10-24(19)18-7-4-16(21)5-8-18/h3-11H,1-2H3,(H,23,25).
What are the key properties of 1-(4-bromophenyl)-3-cyano-N-(3,4-dimethylphenyl)pyrrole-2-carboxamide?
1-(4-bromophenyl)-3-cyano-N-(3,4-dimethylphenyl)pyrrole-2-carboxamide has a molecular weight of 394.27 g/mol, XLogP of 4.98, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromophenyl)-3-cyano-N-(3,4-dimethylphenyl)pyrrole-2-carboxamide is sourced from PubChem (CID 42748879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).