4-(5H-pyrrolo[2,3-b]pyrazin-6-yl)benzonitrile

C13H8N4 — CID 6538779

IUPAC4-(5H-pyrrolo[2,3-b]pyrazin-6-yl)benzonitrile
SMILESN#Cc1ccc(-c2cc3nccnc3[nH]2)cc1
InChIInChI=1S/C13H8N4/c14-8-9-1-3-10(4-2-9)11-7-12-13(17-11)16-6-5-15-12/h1-7H,(H,16,17)
InChIKeyLJVIXSSNTIXTNB-UHFFFAOYSA-N
MW220.24 g/mol
LogP2.50
Rot. Bonds1

About 4-(5H-pyrrolo[2,3-b]pyrazin-6-yl)benzonitrile

4-(5H-pyrrolo[2,3-b]pyrazin-6-yl)benzonitrile (PubChem CID 6538779) has the molecular formula C13H8N4 and a molecular weight of 220.24 g/mol. Its IUPAC name is 4-(5H-pyrrolo[2,3-b]pyrazin-6-yl)benzonitrile.

Molecular Properties

Compound Name4-(5H-pyrrolo[2,3-b]pyrazin-6-yl)benzonitrile
PubChem CID6538779
Molecular FormulaC13H8N4
Molecular Weight220.24 g/mol
Exact Mass220.07
IUPAC Name4-(5H-pyrrolo[2,3-b]pyrazin-6-yl)benzonitrile
SMILESN#Cc1ccc(-c2cc3nccnc3[nH]2)cc1
InChIInChI=1S/C13H8N4/c14-8-9-1-3-10(4-2-9)11-7-12-13(17-11)16-6-5-15-12/h1-7H,(H,16,17)
InChIKeyLJVIXSSNTIXTNB-UHFFFAOYSA-N
XLogP2.50
TPSA65.36 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.24
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 4-(5H-pyrrolo[2,3-b]pyrazin-6-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

Frequently Asked Questions

What is the IUPAC name of 4-(5H-pyrrolo[2,3-b]pyrazin-6-yl)benzonitrile?
The IUPAC name of 4-(5H-pyrrolo[2,3-b]pyrazin-6-yl)benzonitrile (CID 6538779) is 4-(5H-pyrrolo[2,3-b]pyrazin-6-yl)benzonitrile.
What is the SMILES notation for 4-(5H-pyrrolo[2,3-b]pyrazin-6-yl)benzonitrile?
The canonical SMILES for 4-(5H-pyrrolo[2,3-b]pyrazin-6-yl)benzonitrile is N#Cc1ccc(-c2cc3nccnc3[nH]2)cc1.
What is the InChIKey of 4-(5H-pyrrolo[2,3-b]pyrazin-6-yl)benzonitrile?
The InChIKey is LJVIXSSNTIXTNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8N4/c14-8-9-1-3-10(4-2-9)11-7-12-13(17-11)16-6-5-15-12/h1-7H,(H,16,17).
What are the key properties of 4-(5H-pyrrolo[2,3-b]pyrazin-6-yl)benzonitrile?
4-(5H-pyrrolo[2,3-b]pyrazin-6-yl)benzonitrile has a molecular weight of 220.24 g/mol, XLogP of 2.50, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5H-pyrrolo[2,3-b]pyrazin-6-yl)benzonitrile is sourced from PubChem (CID 6538779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).