5-chloro-1-(2-methylbutyl)-6-phenyl-3-pyridin-2-ylpyrazin-2-one;ethane

C22H26ClN3O — CID 90992915

IUPAC5-chloro-1-(2-methylbutyl)-6-phenyl-3-pyridin-2-ylpyrazin-2-one;ethane
SMILESCC.CCC(C)Cn1c(-c2ccccc2)c(Cl)nc(-c2ccccn2)c1=O
InChIInChI=1S/C20H20ClN3O.C2H6/c1-3-14(2)13-24-18(15-9-5-4-6-10-15)19(21)23-17(20(24)25)16-11-7-8-12-22-16;1-2/h4-12,14H,3,13H2,1-2H3;1-2H3
InChIKeyHBNCTBKUHXWHIU-UHFFFAOYSA-N
MW383.92 g/mol
LogP5.70
Rot. Bonds5

About 5-chloro-1-(2-methylbutyl)-6-phenyl-3-pyridin-2-ylpyrazin-2-one;ethane

5-chloro-1-(2-methylbutyl)-6-phenyl-3-pyridin-2-ylpyrazin-2-one;ethane (PubChem CID 90992915) has the molecular formula C22H26ClN3O and a molecular weight of 383.92 g/mol. Its IUPAC name is 5-chloro-1-(2-methylbutyl)-6-phenyl-3-pyridin-2-ylpyrazin-2-one;ethane.

Molecular Properties

Compound Name5-chloro-1-(2-methylbutyl)-6-phenyl-3-pyridin-2-ylpyrazin-2-one;ethane
PubChem CID90992915
Molecular FormulaC22H26ClN3O
Molecular Weight383.92 g/mol
Exact Mass383.18
IUPAC Name5-chloro-1-(2-methylbutyl)-6-phenyl-3-pyridin-2-ylpyrazin-2-one;ethane
SMILESCC.CCC(C)Cn1c(-c2ccccc2)c(Cl)nc(-c2ccccn2)c1=O
InChIInChI=1S/C20H20ClN3O.C2H6/c1-3-14(2)13-24-18(15-9-5-4-6-10-15)19(21)23-17(20(24)25)16-11-7-8-12-22-16;1-2/h4-12,14H,3,13H2,1-2H3;1-2H3
InChIKeyHBNCTBKUHXWHIU-UHFFFAOYSA-N
XLogP5.70
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500383.92
LogP ≤ 55.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-1-(2-methylbutyl)-6-phenyl-3-pyridin-2-ylpyrazin-2-one;ethane?
The IUPAC name of 5-chloro-1-(2-methylbutyl)-6-phenyl-3-pyridin-2-ylpyrazin-2-one;ethane (CID 90992915) is 5-chloro-1-(2-methylbutyl)-6-phenyl-3-pyridin-2-ylpyrazin-2-one;ethane.
What is the SMILES notation for 5-chloro-1-(2-methylbutyl)-6-phenyl-3-pyridin-2-ylpyrazin-2-one;ethane?
The canonical SMILES for 5-chloro-1-(2-methylbutyl)-6-phenyl-3-pyridin-2-ylpyrazin-2-one;ethane is CC.CCC(C)Cn1c(-c2ccccc2)c(Cl)nc(-c2ccccn2)c1=O.
What is the InChIKey of 5-chloro-1-(2-methylbutyl)-6-phenyl-3-pyridin-2-ylpyrazin-2-one;ethane?
The InChIKey is HBNCTBKUHXWHIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClN3O.C2H6/c1-3-14(2)13-24-18(15-9-5-4-6-10-15)19(21)23-17(20(24)25)16-11-7-8-12-22-16;1-2/h4-12,14H,3,13H2,1-2H3;1-2H3.
What are the key properties of 5-chloro-1-(2-methylbutyl)-6-phenyl-3-pyridin-2-ylpyrazin-2-one;ethane?
5-chloro-1-(2-methylbutyl)-6-phenyl-3-pyridin-2-ylpyrazin-2-one;ethane has a molecular weight of 383.92 g/mol, XLogP of 5.70, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-1-(2-methylbutyl)-6-phenyl-3-pyridin-2-ylpyrazin-2-one;ethane is sourced from PubChem (CID 90992915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).