3-[4-[2-(2,5-dimethylpyrrol-1-yl)ethyl]piperazin-1-yl]-3-oxopropanenitrile

C15H22N4O — CID 3347998

IUPAC3-[4-[2-(2,5-dimethylpyrrol-1-yl)ethyl]piperazin-1-yl]-3-oxopropanenitrile
SMILESCc1ccc(C)n1CCN1CCN(C(=O)CC#N)CC1
InChIInChI=1S/C15H22N4O/c1-13-3-4-14(2)19(13)12-9-17-7-10-18(11-8-17)15(20)5-6-16/h3-4H,5,7-12H2,1-2H3
InChIKeyMYXUGUAAXXZJAA-UHFFFAOYSA-N
MW274.37 g/mol
LogP1.16
Rot. Bonds4

About 3-[4-[2-(2,5-dimethylpyrrol-1-yl)ethyl]piperazin-1-yl]-3-oxopropanenitrile

3-[4-[2-(2,5-dimethylpyrrol-1-yl)ethyl]piperazin-1-yl]-3-oxopropanenitrile (PubChem CID 3347998) has the molecular formula C15H22N4O and a molecular weight of 274.37 g/mol. Its IUPAC name is 3-[4-[2-(2,5-dimethylpyrrol-1-yl)ethyl]piperazin-1-yl]-3-oxopropanenitrile.

Molecular Properties

Compound Name3-[4-[2-(2,5-dimethylpyrrol-1-yl)ethyl]piperazin-1-yl]-3-oxopropanenitrile
PubChem CID3347998
Molecular FormulaC15H22N4O
Molecular Weight274.37 g/mol
Exact Mass274.18
IUPAC Name3-[4-[2-(2,5-dimethylpyrrol-1-yl)ethyl]piperazin-1-yl]-3-oxopropanenitrile
SMILESCc1ccc(C)n1CCN1CCN(C(=O)CC#N)CC1
InChIInChI=1S/C15H22N4O/c1-13-3-4-14(2)19(13)12-9-17-7-10-18(11-8-17)15(20)5-6-16/h3-4H,5,7-12H2,1-2H3
InChIKeyMYXUGUAAXXZJAA-UHFFFAOYSA-N
XLogP1.16
TPSA52.27 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.37
LogP ≤ 51.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 3-[4-[2-(2,5-dimethylpyrrol-1-yl)ethyl]piperazin-1-yl]-3-oxopropanenitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-(2,5-dimethylpyrrol-1-yl)ethyl]piperazin-1-yl]-3-oxopropanenitrile?
The IUPAC name of 3-[4-[2-(2,5-dimethylpyrrol-1-yl)ethyl]piperazin-1-yl]-3-oxopropanenitrile (CID 3347998) is 3-[4-[2-(2,5-dimethylpyrrol-1-yl)ethyl]piperazin-1-yl]-3-oxopropanenitrile.
What is the SMILES notation for 3-[4-[2-(2,5-dimethylpyrrol-1-yl)ethyl]piperazin-1-yl]-3-oxopropanenitrile?
The canonical SMILES for 3-[4-[2-(2,5-dimethylpyrrol-1-yl)ethyl]piperazin-1-yl]-3-oxopropanenitrile is Cc1ccc(C)n1CCN1CCN(C(=O)CC#N)CC1.
What is the InChIKey of 3-[4-[2-(2,5-dimethylpyrrol-1-yl)ethyl]piperazin-1-yl]-3-oxopropanenitrile?
The InChIKey is MYXUGUAAXXZJAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N4O/c1-13-3-4-14(2)19(13)12-9-17-7-10-18(11-8-17)15(20)5-6-16/h3-4H,5,7-12H2,1-2H3.
What are the key properties of 3-[4-[2-(2,5-dimethylpyrrol-1-yl)ethyl]piperazin-1-yl]-3-oxopropanenitrile?
3-[4-[2-(2,5-dimethylpyrrol-1-yl)ethyl]piperazin-1-yl]-3-oxopropanenitrile has a molecular weight of 274.37 g/mol, XLogP of 1.16, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[2-(2,5-dimethylpyrrol-1-yl)ethyl]piperazin-1-yl]-3-oxopropanenitrile is sourced from PubChem (CID 3347998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).