3-(benzylamino)-1-(3-chloro-4-fluorophenyl)pyrazin-2-one

C17H13ClFN3O — CID 46337507

IUPAC3-(benzylamino)-1-(3-chloro-4-fluorophenyl)pyrazin-2-one
SMILESO=c1c(NCc2ccccc2)nccn1-c1ccc(F)c(Cl)c1
InChIInChI=1S/C17H13ClFN3O/c18-14-10-13(6-7-15(14)19)22-9-8-20-16(17(22)23)21-11-12-4-2-1-3-5-12/h1-10H,11H2,(H,20,21)
InChIKeyRELYVIKTCTVVRX-UHFFFAOYSA-N
MW329.76 g/mol
LogP3.64
Rot. Bonds4

About 3-(benzylamino)-1-(3-chloro-4-fluorophenyl)pyrazin-2-one

3-(benzylamino)-1-(3-chloro-4-fluorophenyl)pyrazin-2-one (PubChem CID 46337507) has the molecular formula C17H13ClFN3O and a molecular weight of 329.76 g/mol. Its IUPAC name is 3-(benzylamino)-1-(3-chloro-4-fluorophenyl)pyrazin-2-one.

Molecular Properties

Compound Name3-(benzylamino)-1-(3-chloro-4-fluorophenyl)pyrazin-2-one
PubChem CID46337507
Molecular FormulaC17H13ClFN3O
Molecular Weight329.76 g/mol
Exact Mass329.07
IUPAC Name3-(benzylamino)-1-(3-chloro-4-fluorophenyl)pyrazin-2-one
SMILESO=c1c(NCc2ccccc2)nccn1-c1ccc(F)c(Cl)c1
InChIInChI=1S/C17H13ClFN3O/c18-14-10-13(6-7-15(14)19)22-9-8-20-16(17(22)23)21-11-12-4-2-1-3-5-12/h1-10H,11H2,(H,20,21)
InChIKeyRELYVIKTCTVVRX-UHFFFAOYSA-N
XLogP3.64
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.76
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(benzylamino)-1-(3-chloro-4-fluorophenyl)pyrazin-2-one?
The IUPAC name of 3-(benzylamino)-1-(3-chloro-4-fluorophenyl)pyrazin-2-one (CID 46337507) is 3-(benzylamino)-1-(3-chloro-4-fluorophenyl)pyrazin-2-one.
What is the SMILES notation for 3-(benzylamino)-1-(3-chloro-4-fluorophenyl)pyrazin-2-one?
The canonical SMILES for 3-(benzylamino)-1-(3-chloro-4-fluorophenyl)pyrazin-2-one is O=c1c(NCc2ccccc2)nccn1-c1ccc(F)c(Cl)c1.
What is the InChIKey of 3-(benzylamino)-1-(3-chloro-4-fluorophenyl)pyrazin-2-one?
The InChIKey is RELYVIKTCTVVRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13ClFN3O/c18-14-10-13(6-7-15(14)19)22-9-8-20-16(17(22)23)21-11-12-4-2-1-3-5-12/h1-10H,11H2,(H,20,21).
What are the key properties of 3-(benzylamino)-1-(3-chloro-4-fluorophenyl)pyrazin-2-one?
3-(benzylamino)-1-(3-chloro-4-fluorophenyl)pyrazin-2-one has a molecular weight of 329.76 g/mol, XLogP of 3.64, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(benzylamino)-1-(3-chloro-4-fluorophenyl)pyrazin-2-one is sourced from PubChem (CID 46337507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).