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

C20H16BrN3O — CID 4236090

IUPAC1-(3-bromophenyl)-3-cyano-N-(2-phenylethyl)pyrrole-2-carboxamide
SMILESN#Cc1ccn(-c2cccc(Br)c2)c1C(=O)NCCc1ccccc1
InChIInChI=1S/C20H16BrN3O/c21-17-7-4-8-18(13-17)24-12-10-16(14-22)19(24)20(25)23-11-9-15-5-2-1-3-6-15/h1-8,10,12-13H,9,11H2,(H,23,25)
InChIKeyXHMXYUKQCMIWTQ-UHFFFAOYSA-N
MW394.27 g/mol
LogP4.08
Rot. Bonds5

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

1-(3-bromophenyl)-3-cyano-N-(2-phenylethyl)pyrrole-2-carboxamide (PubChem CID 4236090) has the molecular formula C20H16BrN3O and a molecular weight of 394.27 g/mol. Its IUPAC name is 1-(3-bromophenyl)-3-cyano-N-(2-phenylethyl)pyrrole-2-carboxamide.

Molecular Properties

Compound Name1-(3-bromophenyl)-3-cyano-N-(2-phenylethyl)pyrrole-2-carboxamide
PubChem CID4236090
Molecular FormulaC20H16BrN3O
Molecular Weight394.27 g/mol
Exact Mass393.05
IUPAC Name1-(3-bromophenyl)-3-cyano-N-(2-phenylethyl)pyrrole-2-carboxamide
SMILESN#Cc1ccn(-c2cccc(Br)c2)c1C(=O)NCCc1ccccc1
InChIInChI=1S/C20H16BrN3O/c21-17-7-4-8-18(13-17)24-12-10-16(14-22)19(24)20(25)23-11-9-15-5-2-1-3-6-15/h1-8,10,12-13H,9,11H2,(H,23,25)
InChIKeyXHMXYUKQCMIWTQ-UHFFFAOYSA-N
XLogP4.08
TPSA57.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.27
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(3-bromophenyl)-3-cyano-N-(3-methylbutyl)pyrrole-2-carboxamide
CID 5104581
N-benzyl-3-cyano-1-(3,4-dimethylphenyl)pyrrole-2-carboxamide
CID 809837
1-(4-bromophenyl)-3-cyano-N-[2-(3,4-dimethoxyphenyl)ethyl]pyrrole-2-carboxamide
CID 3532306
3-cyano-N-hexyl-1-(3-methylphenyl)pyrrole-2-carboxamide
CID 42748353
N-[2-(3-bromophenyl)ethyl]benzamide
CID 90847047
3,5-dibromo-N-(2-phenylethyl)benzamide
CID 107980021
3-cyano-1-(4-fluorophenyl)-N-(2-pyridin-2-ylethyl)pyrrole-2-carboxamide
CID 809823
2-[(3-bromophenyl)methylsulfanyl]-N-(2-phenylethyl)acetamide
CID 30560974
2-[[3-cyano-1-(2-ethylphenyl)pyrrole-2-carbonyl]amino]ethyl-dimethylazanium
CID 7124123
1-[(3-bromophenyl)methyl]-3-(2-phenylethyl)urea
CID 60601402
1-N,4-N-bis(2-phenylethyl)benzene-1,4-dicarboxamide
CID 984633
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-(2-phenylethyl)pyrrole-2-carboxamide?
The IUPAC name of 1-(3-bromophenyl)-3-cyano-N-(2-phenylethyl)pyrrole-2-carboxamide (CID 4236090) is 1-(3-bromophenyl)-3-cyano-N-(2-phenylethyl)pyrrole-2-carboxamide.
What is the SMILES notation for 1-(3-bromophenyl)-3-cyano-N-(2-phenylethyl)pyrrole-2-carboxamide?
The canonical SMILES for 1-(3-bromophenyl)-3-cyano-N-(2-phenylethyl)pyrrole-2-carboxamide is N#Cc1ccn(-c2cccc(Br)c2)c1C(=O)NCCc1ccccc1.
What is the InChIKey of 1-(3-bromophenyl)-3-cyano-N-(2-phenylethyl)pyrrole-2-carboxamide?
The InChIKey is XHMXYUKQCMIWTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16BrN3O/c21-17-7-4-8-18(13-17)24-12-10-16(14-22)19(24)20(25)23-11-9-15-5-2-1-3-6-15/h1-8,10,12-13H,9,11H2,(H,23,25).
What are the key properties of 1-(3-bromophenyl)-3-cyano-N-(2-phenylethyl)pyrrole-2-carboxamide?
1-(3-bromophenyl)-3-cyano-N-(2-phenylethyl)pyrrole-2-carboxamide has a molecular weight of 394.27 g/mol, XLogP of 4.08, 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-(2-phenylethyl)pyrrole-2-carboxamide is sourced from PubChem (CID 4236090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).