2-(4-phthalazin-1-ylpiperazin-1-yl)butanenitrile

C16H19N5 — CID 63344110

IUPAC2-(4-phthalazin-1-ylpiperazin-1-yl)butanenitrile
SMILESCCC(C#N)N1CCN(c2nncc3ccccc23)CC1
InChIInChI=1S/C16H19N5/c1-2-14(11-17)20-7-9-21(10-8-20)16-15-6-4-3-5-13(15)12-18-19-16/h3-6,12,14H,2,7-10H2,1H3
InChIKeyMWQPFDKKFNQLKA-UHFFFAOYSA-N
MW281.36 g/mol
LogP2.05
Rot. Bonds3

About 2-(4-phthalazin-1-ylpiperazin-1-yl)butanenitrile

2-(4-phthalazin-1-ylpiperazin-1-yl)butanenitrile (PubChem CID 63344110) has the molecular formula C16H19N5 and a molecular weight of 281.36 g/mol. Its IUPAC name is 2-(4-phthalazin-1-ylpiperazin-1-yl)butanenitrile.

Molecular Properties

Compound Name2-(4-phthalazin-1-ylpiperazin-1-yl)butanenitrile
PubChem CID63344110
Molecular FormulaC16H19N5
Molecular Weight281.36 g/mol
Exact Mass281.16
IUPAC Name2-(4-phthalazin-1-ylpiperazin-1-yl)butanenitrile
SMILESCCC(C#N)N1CCN(c2nncc3ccccc23)CC1
InChIInChI=1S/C16H19N5/c1-2-14(11-17)20-7-9-21(10-8-20)16-15-6-4-3-5-13(15)12-18-19-16/h3-6,12,14H,2,7-10H2,1H3
InChIKeyMWQPFDKKFNQLKA-UHFFFAOYSA-N
XLogP2.05
TPSA56.05 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.36
LogP ≤ 52.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-(4-phthalazin-1-ylpiperazin-1-yl)butanenitrile 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 2-(4-phthalazin-1-ylpiperazin-1-yl)butanenitrile?
The IUPAC name of 2-(4-phthalazin-1-ylpiperazin-1-yl)butanenitrile (CID 63344110) is 2-(4-phthalazin-1-ylpiperazin-1-yl)butanenitrile.
What is the SMILES notation for 2-(4-phthalazin-1-ylpiperazin-1-yl)butanenitrile?
The canonical SMILES for 2-(4-phthalazin-1-ylpiperazin-1-yl)butanenitrile is CCC(C#N)N1CCN(c2nncc3ccccc23)CC1.
What is the InChIKey of 2-(4-phthalazin-1-ylpiperazin-1-yl)butanenitrile?
The InChIKey is MWQPFDKKFNQLKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N5/c1-2-14(11-17)20-7-9-21(10-8-20)16-15-6-4-3-5-13(15)12-18-19-16/h3-6,12,14H,2,7-10H2,1H3.
What are the key properties of 2-(4-phthalazin-1-ylpiperazin-1-yl)butanenitrile?
2-(4-phthalazin-1-ylpiperazin-1-yl)butanenitrile has a molecular weight of 281.36 g/mol, XLogP of 2.05, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-phthalazin-1-ylpiperazin-1-yl)butanenitrile is sourced from PubChem (CID 63344110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).