2-[4-(3-pyrrol-1-ylbenzoyl)piperazin-1-yl]pyridine-4-carbonitrile

C21H19N5O — CID 38094738

IUPAC2-[4-(3-pyrrol-1-ylbenzoyl)piperazin-1-yl]pyridine-4-carbonitrile
SMILESN#Cc1ccnc(N2CCN(C(=O)c3cccc(-n4cccc4)c3)CC2)c1
InChIInChI=1S/C21H19N5O/c22-16-17-6-7-23-20(14-17)25-10-12-26(13-11-25)21(27)18-4-3-5-19(15-18)24-8-1-2-9-24/h1-9,14-15H,10-13H2
InChIKeyADSCONJEJBBJEF-UHFFFAOYSA-N
MW357.42 g/mol
LogP2.71
Rot. Bonds3

About 2-[4-(3-pyrrol-1-ylbenzoyl)piperazin-1-yl]pyridine-4-carbonitrile

2-[4-(3-pyrrol-1-ylbenzoyl)piperazin-1-yl]pyridine-4-carbonitrile (PubChem CID 38094738) has the molecular formula C21H19N5O and a molecular weight of 357.42 g/mol. Its IUPAC name is 2-[4-(3-pyrrol-1-ylbenzoyl)piperazin-1-yl]pyridine-4-carbonitrile.

Molecular Properties

Compound Name2-[4-(3-pyrrol-1-ylbenzoyl)piperazin-1-yl]pyridine-4-carbonitrile
PubChem CID38094738
Molecular FormulaC21H19N5O
Molecular Weight357.42 g/mol
Exact Mass357.16
IUPAC Name2-[4-(3-pyrrol-1-ylbenzoyl)piperazin-1-yl]pyridine-4-carbonitrile
SMILESN#Cc1ccnc(N2CCN(C(=O)c3cccc(-n4cccc4)c3)CC2)c1
InChIInChI=1S/C21H19N5O/c22-16-17-6-7-23-20(14-17)25-10-12-26(13-11-25)21(27)18-4-3-5-19(15-18)24-8-1-2-9-24/h1-9,14-15H,10-13H2
InChIKeyADSCONJEJBBJEF-UHFFFAOYSA-N
XLogP2.71
TPSA65.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.42
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-[4-(3-pyrrol-1-ylbenzoyl)piperazin-1-yl]pyridine-4-carbonitrile 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-(3-pyrrol-1-ylbenzoyl)piperazin-1-yl]pyridine-4-carbonitrile?
The IUPAC name of 2-[4-(3-pyrrol-1-ylbenzoyl)piperazin-1-yl]pyridine-4-carbonitrile (CID 38094738) is 2-[4-(3-pyrrol-1-ylbenzoyl)piperazin-1-yl]pyridine-4-carbonitrile.
What is the SMILES notation for 2-[4-(3-pyrrol-1-ylbenzoyl)piperazin-1-yl]pyridine-4-carbonitrile?
The canonical SMILES for 2-[4-(3-pyrrol-1-ylbenzoyl)piperazin-1-yl]pyridine-4-carbonitrile is N#Cc1ccnc(N2CCN(C(=O)c3cccc(-n4cccc4)c3)CC2)c1.
What is the InChIKey of 2-[4-(3-pyrrol-1-ylbenzoyl)piperazin-1-yl]pyridine-4-carbonitrile?
The InChIKey is ADSCONJEJBBJEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N5O/c22-16-17-6-7-23-20(14-17)25-10-12-26(13-11-25)21(27)18-4-3-5-19(15-18)24-8-1-2-9-24/h1-9,14-15H,10-13H2.
What are the key properties of 2-[4-(3-pyrrol-1-ylbenzoyl)piperazin-1-yl]pyridine-4-carbonitrile?
2-[4-(3-pyrrol-1-ylbenzoyl)piperazin-1-yl]pyridine-4-carbonitrile has a molecular weight of 357.42 g/mol, XLogP of 2.71, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3-pyrrol-1-ylbenzoyl)piperazin-1-yl]pyridine-4-carbonitrile is sourced from PubChem (CID 38094738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).