4-[4-acetyl-1-(4-cyanophenyl)-3,5-dimethylpyrrol-2-yl]benzonitrile

C22H17N3O — CID 153386590

IUPAC4-[4-acetyl-1-(4-cyanophenyl)-3,5-dimethylpyrrol-2-yl]benzonitrile
SMILESCC(=O)c1c(C)c(-c2ccc(C#N)cc2)n(-c2ccc(C#N)cc2)c1C
InChIInChI=1S/C22H17N3O/c1-14-21(16(3)26)15(2)25(20-10-6-18(13-24)7-11-20)22(14)19-8-4-17(12-23)5-9-19/h4-11H,1-3H3
InChIKeyOOKRPRLMXITTFU-UHFFFAOYSA-N
MW339.40 g/mol
LogP4.71
Rot. Bonds3

About 4-[4-acetyl-1-(4-cyanophenyl)-3,5-dimethylpyrrol-2-yl]benzonitrile

4-[4-acetyl-1-(4-cyanophenyl)-3,5-dimethylpyrrol-2-yl]benzonitrile (PubChem CID 153386590) has the molecular formula C22H17N3O and a molecular weight of 339.40 g/mol. Its IUPAC name is 4-[4-acetyl-1-(4-cyanophenyl)-3,5-dimethylpyrrol-2-yl]benzonitrile.

Molecular Properties

Compound Name4-[4-acetyl-1-(4-cyanophenyl)-3,5-dimethylpyrrol-2-yl]benzonitrile
PubChem CID153386590
Molecular FormulaC22H17N3O
Molecular Weight339.40 g/mol
Exact Mass339.14
IUPAC Name4-[4-acetyl-1-(4-cyanophenyl)-3,5-dimethylpyrrol-2-yl]benzonitrile
SMILESCC(=O)c1c(C)c(-c2ccc(C#N)cc2)n(-c2ccc(C#N)cc2)c1C
InChIInChI=1S/C22H17N3O/c1-14-21(16(3)26)15(2)25(20-10-6-18(13-24)7-11-20)22(14)19-8-4-17(12-23)5-9-19/h4-11H,1-3H3
InChIKeyOOKRPRLMXITTFU-UHFFFAOYSA-N
XLogP4.71
TPSA69.58 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.40
LogP ≤ 54.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 4-[4-acetyl-1-(4-cyanophenyl)-3,5-dimethylpyrrol-2-yl]benzonitrile 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

4-[4-(2-bromoacetyl)-1-(4-cyanophenyl)-3,5-dimethylpyrrol-2-yl]benzonitrile
CID 153386880
4-(3-acetyl-2,4-dimethylpyrrol-1-yl)benzonitrile
CID 153386607
4-(4-acetyl-3-hydroxy-5-methylphenyl)benzonitrile
CID 138971586
3-[4-acetyl-2-(4-chlorophenyl)-5-methyl-1-(4-methylphenyl)pyrrol-3-yl]-4-hydroxypent-3-en-2-one
CID 138961600
1-[4-(4-chlorophenyl)-2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]ethanone
CID 71739648
ethane;4-(2,3,5-trimethylpyrrol-1-yl)benzonitrile
CID 153386821
4-[3-(3,3-dimethylbutanoyl)-2,5-dimethylpyrrol-1-yl]benzonitrile
CID 156523104
4-[3-acetyl-2-methyl-5-(4-methylsulfonylbutan-2-yl)pyrrol-1-yl]benzonitrile
CID 148725450
methyl 3-(4-cyanophenyl)-5-methyl-1-phenylpyrazole-4-carboxylate
CID 135064086
4-(5-acetyl-2-methylthiophen-3-yl)benzonitrile
CID 42636825
4-(4-acetyltriazol-1-yl)benzonitrile
CID 135038947
4-(4-acetyl-5-methylfuran-2-yl)benzonitrile
CID 163755510

Frequently Asked Questions

What is the IUPAC name of 4-[4-acetyl-1-(4-cyanophenyl)-3,5-dimethylpyrrol-2-yl]benzonitrile?
The IUPAC name of 4-[4-acetyl-1-(4-cyanophenyl)-3,5-dimethylpyrrol-2-yl]benzonitrile (CID 153386590) is 4-[4-acetyl-1-(4-cyanophenyl)-3,5-dimethylpyrrol-2-yl]benzonitrile.
What is the SMILES notation for 4-[4-acetyl-1-(4-cyanophenyl)-3,5-dimethylpyrrol-2-yl]benzonitrile?
The canonical SMILES for 4-[4-acetyl-1-(4-cyanophenyl)-3,5-dimethylpyrrol-2-yl]benzonitrile is CC(=O)c1c(C)c(-c2ccc(C#N)cc2)n(-c2ccc(C#N)cc2)c1C.
What is the InChIKey of 4-[4-acetyl-1-(4-cyanophenyl)-3,5-dimethylpyrrol-2-yl]benzonitrile?
The InChIKey is OOKRPRLMXITTFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17N3O/c1-14-21(16(3)26)15(2)25(20-10-6-18(13-24)7-11-20)22(14)19-8-4-17(12-23)5-9-19/h4-11H,1-3H3.
What are the key properties of 4-[4-acetyl-1-(4-cyanophenyl)-3,5-dimethylpyrrol-2-yl]benzonitrile?
4-[4-acetyl-1-(4-cyanophenyl)-3,5-dimethylpyrrol-2-yl]benzonitrile has a molecular weight of 339.40 g/mol, XLogP of 4.71, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-acetyl-1-(4-cyanophenyl)-3,5-dimethylpyrrol-2-yl]benzonitrile is sourced from PubChem (CID 153386590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).