3-[1-(4-bromophenyl)pyrrol-2-yl]-2-cyano-N-phenylprop-2-enamide

C20H14BrN3O — CID 5243252

IUPAC3-[1-(4-bromophenyl)pyrrol-2-yl]-2-cyano-N-phenylprop-2-enamide
SMILESN#CC(=Cc1cccn1-c1ccc(Br)cc1)C(=O)Nc1ccccc1
InChIInChI=1S/C20H14BrN3O/c21-16-8-10-18(11-9-16)24-12-4-7-19(24)13-15(14-22)20(25)23-17-5-2-1-3-6-17/h1-13H,(H,23,25)
InChIKeyINKOXKXVXILKGG-UHFFFAOYSA-N
MW392.26 g/mol
LogP4.79
Rot. Bonds4

About 3-[1-(4-bromophenyl)pyrrol-2-yl]-2-cyano-N-phenylprop-2-enamide

3-[1-(4-bromophenyl)pyrrol-2-yl]-2-cyano-N-phenylprop-2-enamide (PubChem CID 5243252) has the molecular formula C20H14BrN3O and a molecular weight of 392.26 g/mol. Its IUPAC name is 3-[1-(4-bromophenyl)pyrrol-2-yl]-2-cyano-N-phenylprop-2-enamide.

Molecular Properties

Compound Name3-[1-(4-bromophenyl)pyrrol-2-yl]-2-cyano-N-phenylprop-2-enamide
PubChem CID5243252
Molecular FormulaC20H14BrN3O
Molecular Weight392.26 g/mol
Exact Mass391.03
IUPAC Name3-[1-(4-bromophenyl)pyrrol-2-yl]-2-cyano-N-phenylprop-2-enamide
SMILESN#CC(=Cc1cccn1-c1ccc(Br)cc1)C(=O)Nc1ccccc1
InChIInChI=1S/C20H14BrN3O/c21-16-8-10-18(11-9-16)24-12-4-7-19(24)13-15(14-22)20(25)23-17-5-2-1-3-6-17/h1-13H,(H,23,25)
InChIKeyINKOXKXVXILKGG-UHFFFAOYSA-N
XLogP4.79
TPSA57.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.26
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(Z)-N-(4-bromophenyl)-2-cyano-3-(1-phenylpyrrol-2-yl)prop-2-enamide
CID 94842548
(Z)-2-cyano-3-(1-naphthalen-2-ylpyrrol-2-yl)-N-phenylprop-2-enamide
CID 21374474
3-[2-[(Z)-3-(4-bromoanilino)-2-cyano-3-oxoprop-1-enyl]pyrrol-1-yl]benzoic acid
CID 126108172
(E)-N-(3-bromophenyl)-2-cyano-3-[1-[4-(dimethylamino)phenyl]pyrrol-2-yl]prop-2-enamide
CID 1277808
N-(3-bromophenyl)-2-cyano-3-[1-[4-(dimethylamino)phenyl]pyrrol-2-yl]prop-2-enamide
CID 3866477
3-[1-(4-bromophenyl)pyrrol-2-yl]-2-cyano-N-(2,4-dimethylphenyl)prop-2-enamide
CID 1347897
2-cyano-N-(4-hydroxyphenyl)-3-[1-(4-iodophenyl)pyrrol-2-yl]prop-2-enamide
CID 3284479
3-[2-[(E)-3-(3-bromoanilino)-2-cyano-3-oxoprop-1-enyl]pyrrol-1-yl]benzoic acid
CID 6297944
(Z)-3-[1-(4-bromophenyl)pyrrol-2-yl]-2-cyano-N-(5-methyl-1,3,4-thiadiazol-2-yl)prop-2-enamide
CID 170915033
2-cyano-3-[1-[4-(dimethylamino)phenyl]pyrrol-2-yl]-N-(4-fluorophenyl)prop-2-enamide
CID 3596079
(Z)-3-[1-(3-bromophenyl)pyrrol-2-yl]-2-cyano-N-(4-methoxyphenyl)prop-2-enamide
CID 44784713
4-[2-[(Z)-2-cyano-3-(3,4-dimethylanilino)-3-oxoprop-1-enyl]pyrrol-1-yl]benzoic acid
CID 126249201

Frequently Asked Questions

What is the IUPAC name of 3-[1-(4-bromophenyl)pyrrol-2-yl]-2-cyano-N-phenylprop-2-enamide?
The IUPAC name of 3-[1-(4-bromophenyl)pyrrol-2-yl]-2-cyano-N-phenylprop-2-enamide (CID 5243252) is 3-[1-(4-bromophenyl)pyrrol-2-yl]-2-cyano-N-phenylprop-2-enamide.
What is the SMILES notation for 3-[1-(4-bromophenyl)pyrrol-2-yl]-2-cyano-N-phenylprop-2-enamide?
The canonical SMILES for 3-[1-(4-bromophenyl)pyrrol-2-yl]-2-cyano-N-phenylprop-2-enamide is N#CC(=Cc1cccn1-c1ccc(Br)cc1)C(=O)Nc1ccccc1.
What is the InChIKey of 3-[1-(4-bromophenyl)pyrrol-2-yl]-2-cyano-N-phenylprop-2-enamide?
The InChIKey is INKOXKXVXILKGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14BrN3O/c21-16-8-10-18(11-9-16)24-12-4-7-19(24)13-15(14-22)20(25)23-17-5-2-1-3-6-17/h1-13H,(H,23,25).
What are the key properties of 3-[1-(4-bromophenyl)pyrrol-2-yl]-2-cyano-N-phenylprop-2-enamide?
3-[1-(4-bromophenyl)pyrrol-2-yl]-2-cyano-N-phenylprop-2-enamide has a molecular weight of 392.26 g/mol, XLogP of 4.79, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(4-bromophenyl)pyrrol-2-yl]-2-cyano-N-phenylprop-2-enamide is sourced from PubChem (CID 5243252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).