2-benzoyl-3-(1-ethenylpyrrol-2-yl)-3-(1-methylimidazol-2-yl)propanenitrile

C20H18N4O — CID 134838270

IUPAC2-benzoyl-3-(1-ethenylpyrrol-2-yl)-3-(1-methylimidazol-2-yl)propanenitrile
SMILESC=Cn1cccc1C(c1nccn1C)C(C#N)C(=O)c1ccccc1
InChIInChI=1S/C20H18N4O/c1-3-24-12-7-10-17(24)18(20-22-11-13-23(20)2)16(14-21)19(25)15-8-5-4-6-9-15/h3-13,16,18H,1H2,2H3
InChIKeyKVCBSNNYPAVSRY-UHFFFAOYSA-N
MW330.39 g/mol
LogP3.48
Rot. Bonds6

About 2-benzoyl-3-(1-ethenylpyrrol-2-yl)-3-(1-methylimidazol-2-yl)propanenitrile

2-benzoyl-3-(1-ethenylpyrrol-2-yl)-3-(1-methylimidazol-2-yl)propanenitrile (PubChem CID 134838270) has the molecular formula C20H18N4O and a molecular weight of 330.39 g/mol. Its IUPAC name is 2-benzoyl-3-(1-ethenylpyrrol-2-yl)-3-(1-methylimidazol-2-yl)propanenitrile.

Molecular Properties

Compound Name2-benzoyl-3-(1-ethenylpyrrol-2-yl)-3-(1-methylimidazol-2-yl)propanenitrile
PubChem CID134838270
Molecular FormulaC20H18N4O
Molecular Weight330.39 g/mol
Exact Mass330.15
IUPAC Name2-benzoyl-3-(1-ethenylpyrrol-2-yl)-3-(1-methylimidazol-2-yl)propanenitrile
SMILESC=Cn1cccc1C(c1nccn1C)C(C#N)C(=O)c1ccccc1
InChIInChI=1S/C20H18N4O/c1-3-24-12-7-10-17(24)18(20-22-11-13-23(20)2)16(14-21)19(25)15-8-5-4-6-9-15/h3-13,16,18H,1H2,2H3
InChIKeyKVCBSNNYPAVSRY-UHFFFAOYSA-N
XLogP3.48
TPSA63.61 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.39
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-benzoyl-3-(1-ethenylpyrrol-2-yl)-3-(1-methylimidazol-2-yl)propanenitrile 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

2-[(4-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-1,3-diphenylpropane-1,3-dione
CID 132532355
1-(1-methylimidazol-2-yl)prop-2-en-1-ol
CID 58549926
2-(1-methylimidazol-2-yl)-2-phenylacetonitrile
CID 116834667
(Z)-3-[1-(1-ethenylimidazol-2-yl)ethoxy]-3-phenylprop-2-enenitrile
CID 46193792
[(1-methylimidazol-2-yl)-phenylmethyl] acetate
CID 20614420
ethane;2-methyl-3-oxo-3-phenylpropanenitrile
CID 90994188
N-[(R)-(2-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]benzamide
CID 25388797
2-methyl-4-(1-methylimidazol-2-yl)-1-phenylbutan-1-one
CID 114528615
2-[1-(1-methylimidazol-2-yl)ethoxy]benzonitrile
CID 117052836
(E)-3-(1-methylimidazol-2-yl)-3-phenylprop-2-enenitrile
CID 102421833
2-benzoyl-3-chloro-3-phenylpropanenitrile
CID 135049757
2-(4-acetylbenzoyl)-3-(1-methylimidazol-2-yl)-3-oxopropanenitrile
CID 75454102

Frequently Asked Questions

What is the IUPAC name of 2-benzoyl-3-(1-ethenylpyrrol-2-yl)-3-(1-methylimidazol-2-yl)propanenitrile?
The IUPAC name of 2-benzoyl-3-(1-ethenylpyrrol-2-yl)-3-(1-methylimidazol-2-yl)propanenitrile (CID 134838270) is 2-benzoyl-3-(1-ethenylpyrrol-2-yl)-3-(1-methylimidazol-2-yl)propanenitrile.
What is the SMILES notation for 2-benzoyl-3-(1-ethenylpyrrol-2-yl)-3-(1-methylimidazol-2-yl)propanenitrile?
The canonical SMILES for 2-benzoyl-3-(1-ethenylpyrrol-2-yl)-3-(1-methylimidazol-2-yl)propanenitrile is C=Cn1cccc1C(c1nccn1C)C(C#N)C(=O)c1ccccc1.
What is the InChIKey of 2-benzoyl-3-(1-ethenylpyrrol-2-yl)-3-(1-methylimidazol-2-yl)propanenitrile?
The InChIKey is KVCBSNNYPAVSRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N4O/c1-3-24-12-7-10-17(24)18(20-22-11-13-23(20)2)16(14-21)19(25)15-8-5-4-6-9-15/h3-13,16,18H,1H2,2H3.
What are the key properties of 2-benzoyl-3-(1-ethenylpyrrol-2-yl)-3-(1-methylimidazol-2-yl)propanenitrile?
2-benzoyl-3-(1-ethenylpyrrol-2-yl)-3-(1-methylimidazol-2-yl)propanenitrile has a molecular weight of 330.39 g/mol, XLogP of 3.48, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzoyl-3-(1-ethenylpyrrol-2-yl)-3-(1-methylimidazol-2-yl)propanenitrile is sourced from PubChem (CID 134838270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).