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

C19H22N2O — CID 156523104

IUPAC4-[3-(3,3-dimethylbutanoyl)-2,5-dimethylpyrrol-1-yl]benzonitrile
SMILESCc1cc(C(=O)CC(C)(C)C)c(C)n1-c1ccc(C#N)cc1
InChIInChI=1S/C19H22N2O/c1-13-10-17(18(22)11-19(3,4)5)14(2)21(13)16-8-6-15(12-20)7-9-16/h6-10H,11H2,1-5H3
InChIKeyUAVIWVWMEROQHY-UHFFFAOYSA-N
MW294.40 g/mol
LogP4.58
Rot. Bonds3

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

4-[3-(3,3-dimethylbutanoyl)-2,5-dimethylpyrrol-1-yl]benzonitrile (PubChem CID 156523104) has the molecular formula C19H22N2O and a molecular weight of 294.40 g/mol. Its IUPAC name is 4-[3-(3,3-dimethylbutanoyl)-2,5-dimethylpyrrol-1-yl]benzonitrile.

Molecular Properties

Compound Name4-[3-(3,3-dimethylbutanoyl)-2,5-dimethylpyrrol-1-yl]benzonitrile
PubChem CID156523104
Molecular FormulaC19H22N2O
Molecular Weight294.40 g/mol
Exact Mass294.17
IUPAC Name4-[3-(3,3-dimethylbutanoyl)-2,5-dimethylpyrrol-1-yl]benzonitrile
SMILESCc1cc(C(=O)CC(C)(C)C)c(C)n1-c1ccc(C#N)cc1
InChIInChI=1S/C19H22N2O/c1-13-10-17(18(22)11-19(3,4)5)14(2)21(13)16-8-6-15(12-20)7-9-16/h6-10H,11H2,1-5H3
InChIKeyUAVIWVWMEROQHY-UHFFFAOYSA-N
XLogP4.58
TPSA45.79 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.40
LogP ≤ 54.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}

Analyze 4-[3-(3,3-dimethylbutanoyl)-2,5-dimethylpyrrol-1-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

[2-[1-(4-methoxycarbonylphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 4-cyanobenzoate
CID 2470136
4-[3-(2-chloroacetyl)-2,5-dimethylpyrrol-1-yl]-N-[1-(4-cyanophenyl)-2,5-dimethylpyrrol-3-yl]benzonitrilium
CID 153386899
1-(4-cyanophenyl)-2,5-dimethyl-N-methylsulfonylpyrrole-3-carboxamide
CID 146154363
4-[3-(2-bromoacetyl)-2-methyl-5-(trifluoromethyl)pyrrol-1-yl]benzonitrile
CID 153386872
1-[2-[1-(4-cyanophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-2-ethyl-5-methylpyrrolidine-2-carboxylic acid
CID 153386767
3-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-3-oxopropanenitrile
CID 2478622
3-[[2-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-oxoethyl]amino]benzonitrile
CID 110654825
ethane;4-(2,3,5-trimethylpyrrol-1-yl)benzonitrile
CID 153386821
4-[5-tert-butyl-3-[2-[(2R)-2-hydroxy-7-azabicyclo[2.2.1]heptan-7-yl]acetyl]-2-methylpyrrol-1-yl]benzonitrile
CID 153386622
4-[2,5-dimethyl-3-[3-(oxolan-3-yl)azetidine-1-carbonyl]pyrrol-1-yl]benzonitrile
CID 154755285
methyl 4-[3-(2-cyanoacetyl)-2,5-dimethylpyrrol-1-yl]benzoate
CID 2404763
1-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-2-iodoethanone
CID 90316003

Frequently Asked Questions

What is the IUPAC name of 4-[3-(3,3-dimethylbutanoyl)-2,5-dimethylpyrrol-1-yl]benzonitrile?
The IUPAC name of 4-[3-(3,3-dimethylbutanoyl)-2,5-dimethylpyrrol-1-yl]benzonitrile (CID 156523104) is 4-[3-(3,3-dimethylbutanoyl)-2,5-dimethylpyrrol-1-yl]benzonitrile.
What is the SMILES notation for 4-[3-(3,3-dimethylbutanoyl)-2,5-dimethylpyrrol-1-yl]benzonitrile?
The canonical SMILES for 4-[3-(3,3-dimethylbutanoyl)-2,5-dimethylpyrrol-1-yl]benzonitrile is Cc1cc(C(=O)CC(C)(C)C)c(C)n1-c1ccc(C#N)cc1.
What is the InChIKey of 4-[3-(3,3-dimethylbutanoyl)-2,5-dimethylpyrrol-1-yl]benzonitrile?
The InChIKey is UAVIWVWMEROQHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O/c1-13-10-17(18(22)11-19(3,4)5)14(2)21(13)16-8-6-15(12-20)7-9-16/h6-10H,11H2,1-5H3.
What are the key properties of 4-[3-(3,3-dimethylbutanoyl)-2,5-dimethylpyrrol-1-yl]benzonitrile?
4-[3-(3,3-dimethylbutanoyl)-2,5-dimethylpyrrol-1-yl]benzonitrile has a molecular weight of 294.40 g/mol, XLogP of 4.58, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(3,3-dimethylbutanoyl)-2,5-dimethylpyrrol-1-yl]benzonitrile is sourced from PubChem (CID 156523104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).