1-(3-bromophenyl)-3-cyano-N-(3-methylbutyl)pyrrole-2-carboxamide

C17H18BrN3O — CID 5104581

IUPAC1-(3-bromophenyl)-3-cyano-N-(3-methylbutyl)pyrrole-2-carboxamide
SMILESCC(C)CCNC(=O)c1c(C#N)ccn1-c1cccc(Br)c1
InChIInChI=1S/C17H18BrN3O/c1-12(2)6-8-20-17(22)16-13(11-19)7-9-21(16)15-5-3-4-14(18)10-15/h3-5,7,9-10,12H,6,8H2,1-2H3,(H,20,22)
InChIKeyDOOOBOPZKNPHAJ-UHFFFAOYSA-N
MW360.26 g/mol
LogP3.89
Rot. Bonds5

About 1-(3-bromophenyl)-3-cyano-N-(3-methylbutyl)pyrrole-2-carboxamide

1-(3-bromophenyl)-3-cyano-N-(3-methylbutyl)pyrrole-2-carboxamide (PubChem CID 5104581) has the molecular formula C17H18BrN3O and a molecular weight of 360.26 g/mol. Its IUPAC name is 1-(3-bromophenyl)-3-cyano-N-(3-methylbutyl)pyrrole-2-carboxamide.

Molecular Properties

Compound Name1-(3-bromophenyl)-3-cyano-N-(3-methylbutyl)pyrrole-2-carboxamide
PubChem CID5104581
Molecular FormulaC17H18BrN3O
Molecular Weight360.26 g/mol
Exact Mass359.06
IUPAC Name1-(3-bromophenyl)-3-cyano-N-(3-methylbutyl)pyrrole-2-carboxamide
SMILESCC(C)CCNC(=O)c1c(C#N)ccn1-c1cccc(Br)c1
InChIInChI=1S/C17H18BrN3O/c1-12(2)6-8-20-17(22)16-13(11-19)7-9-21(16)15-5-3-4-14(18)10-15/h3-5,7,9-10,12H,6,8H2,1-2H3,(H,20,22)
InChIKeyDOOOBOPZKNPHAJ-UHFFFAOYSA-N
XLogP3.89
TPSA57.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.26
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-(3-bromophenyl)-3-cyano-N-(3-methylbutyl)pyrrole-2-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(3-bromophenyl)-3-cyano-N-(2-phenylethyl)pyrrole-2-carboxamide
CID 4236090
3-cyano-1-(3-fluorophenyl)-N-(2-methoxyethyl)pyrrole-2-carboxamide
CID 24715175
3-cyano-N-(3-methylbutyl)-1-(2-phenylphenyl)pyrrole-2-carboxamide
CID 5145646
3-cyano-N-hexyl-1-(3-methylphenyl)pyrrole-2-carboxamide
CID 42748353
3-cyano-1-(2,4-dimethoxyphenyl)-N-(3-methylbutyl)pyrrole-2-carboxamide
CID 42748453
3-cyano-N-cyclopropyl-1-(3-methylphenyl)pyrrole-2-carboxamide
CID 42748352
N-benzyl-3-cyano-1-(3,4-dimethylphenyl)pyrrole-2-carboxamide
CID 809837
3-bromo-N-[2-(3-methylbutylamino)-2-oxoethyl]benzamide
CID 51162907
N-(3-aminobutyl)-1-(3-bromophenyl)pyrazole-3-carboxamide;hydrochloride
CID 119499693
1-(4-bromophenyl)-3-cyano-N-(3,4-dimethylphenyl)pyrrole-2-carboxamide
CID 42748879
3-cyano-1-(2,5-difluorophenyl)-N-(2-methoxyethyl)pyrrole-2-carboxamide
CID 3902580
3-cyano-1-(3-methoxyphenyl)pyrrole-2-carboxylic acid
CID 42748058

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromophenyl)-3-cyano-N-(3-methylbutyl)pyrrole-2-carboxamide?
The IUPAC name of 1-(3-bromophenyl)-3-cyano-N-(3-methylbutyl)pyrrole-2-carboxamide (CID 5104581) is 1-(3-bromophenyl)-3-cyano-N-(3-methylbutyl)pyrrole-2-carboxamide.
What is the SMILES notation for 1-(3-bromophenyl)-3-cyano-N-(3-methylbutyl)pyrrole-2-carboxamide?
The canonical SMILES for 1-(3-bromophenyl)-3-cyano-N-(3-methylbutyl)pyrrole-2-carboxamide is CC(C)CCNC(=O)c1c(C#N)ccn1-c1cccc(Br)c1.
What is the InChIKey of 1-(3-bromophenyl)-3-cyano-N-(3-methylbutyl)pyrrole-2-carboxamide?
The InChIKey is DOOOBOPZKNPHAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18BrN3O/c1-12(2)6-8-20-17(22)16-13(11-19)7-9-21(16)15-5-3-4-14(18)10-15/h3-5,7,9-10,12H,6,8H2,1-2H3,(H,20,22).
What are the key properties of 1-(3-bromophenyl)-3-cyano-N-(3-methylbutyl)pyrrole-2-carboxamide?
1-(3-bromophenyl)-3-cyano-N-(3-methylbutyl)pyrrole-2-carboxamide has a molecular weight of 360.26 g/mol, XLogP of 3.89, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromophenyl)-3-cyano-N-(3-methylbutyl)pyrrole-2-carboxamide is sourced from PubChem (CID 5104581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).