3-(2-benzyl-3-oxopyrido[2,3-b]pyrazin-4-yl)benzonitrile

C21H14N4O — CID 22724172

IUPAC3-(2-benzyl-3-oxopyrido[2,3-b]pyrazin-4-yl)benzonitrile
SMILESN#Cc1cccc(-n2c(=O)c(Cc3ccccc3)nc3cccnc32)c1
InChIInChI=1S/C21H14N4O/c22-14-16-8-4-9-17(12-16)25-20-18(10-5-11-23-20)24-19(21(25)26)13-15-6-2-1-3-7-15/h1-12H,13H2
InChIKeyUKSBBKXLVOYAAT-UHFFFAOYSA-N
MW338.37 g/mol
LogP3.24
Rot. Bonds3

About 3-(2-benzyl-3-oxopyrido[2,3-b]pyrazin-4-yl)benzonitrile

3-(2-benzyl-3-oxopyrido[2,3-b]pyrazin-4-yl)benzonitrile (PubChem CID 22724172) has the molecular formula C21H14N4O and a molecular weight of 338.37 g/mol. Its IUPAC name is 3-(2-benzyl-3-oxopyrido[2,3-b]pyrazin-4-yl)benzonitrile.

Molecular Properties

Compound Name3-(2-benzyl-3-oxopyrido[2,3-b]pyrazin-4-yl)benzonitrile
PubChem CID22724172
Molecular FormulaC21H14N4O
Molecular Weight338.37 g/mol
Exact Mass338.12
IUPAC Name3-(2-benzyl-3-oxopyrido[2,3-b]pyrazin-4-yl)benzonitrile
SMILESN#Cc1cccc(-n2c(=O)c(Cc3ccccc3)nc3cccnc32)c1
InChIInChI=1S/C21H14N4O/c22-14-16-8-4-9-17(12-16)25-20-18(10-5-11-23-20)24-19(21(25)26)13-15-6-2-1-3-7-15/h1-12H,13H2
InChIKeyUKSBBKXLVOYAAT-UHFFFAOYSA-N
XLogP3.24
TPSA71.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.37
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(2-benzyl-3-oxopyrido[2,3-b]pyrazin-4-yl)benzonitrile?
The IUPAC name of 3-(2-benzyl-3-oxopyrido[2,3-b]pyrazin-4-yl)benzonitrile (CID 22724172) is 3-(2-benzyl-3-oxopyrido[2,3-b]pyrazin-4-yl)benzonitrile.
What is the SMILES notation for 3-(2-benzyl-3-oxopyrido[2,3-b]pyrazin-4-yl)benzonitrile?
The canonical SMILES for 3-(2-benzyl-3-oxopyrido[2,3-b]pyrazin-4-yl)benzonitrile is N#Cc1cccc(-n2c(=O)c(Cc3ccccc3)nc3cccnc32)c1.
What is the InChIKey of 3-(2-benzyl-3-oxopyrido[2,3-b]pyrazin-4-yl)benzonitrile?
The InChIKey is UKSBBKXLVOYAAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14N4O/c22-14-16-8-4-9-17(12-16)25-20-18(10-5-11-23-20)24-19(21(25)26)13-15-6-2-1-3-7-15/h1-12H,13H2.
What are the key properties of 3-(2-benzyl-3-oxopyrido[2,3-b]pyrazin-4-yl)benzonitrile?
3-(2-benzyl-3-oxopyrido[2,3-b]pyrazin-4-yl)benzonitrile has a molecular weight of 338.37 g/mol, XLogP of 3.24, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-benzyl-3-oxopyrido[2,3-b]pyrazin-4-yl)benzonitrile is sourced from PubChem (CID 22724172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).