3-benzyl-1-hydroxy-5-[4-(trifluoromethyl)phenyl]pyrazin-2-one

C18H13F3N2O2 — CID 18435596

IUPAC3-benzyl-1-hydroxy-5-[4-(trifluoromethyl)phenyl]pyrazin-2-one
SMILESO=c1c(Cc2ccccc2)nc(-c2ccc(C(F)(F)F)cc2)cn1O
InChIInChI=1S/C18H13F3N2O2/c19-18(20,21)14-8-6-13(7-9-14)16-11-23(25)17(24)15(22-16)10-12-4-2-1-3-5-12/h1-9,11,25H,10H2
InChIKeyHOXHTRQZVPUASF-UHFFFAOYSA-N
MW346.31 g/mol
LogP3.76
Rot. Bonds3

About 3-benzyl-1-hydroxy-5-[4-(trifluoromethyl)phenyl]pyrazin-2-one

3-benzyl-1-hydroxy-5-[4-(trifluoromethyl)phenyl]pyrazin-2-one (PubChem CID 18435596) has the molecular formula C18H13F3N2O2 and a molecular weight of 346.31 g/mol. Its IUPAC name is 3-benzyl-1-hydroxy-5-[4-(trifluoromethyl)phenyl]pyrazin-2-one.

Molecular Properties

Compound Name3-benzyl-1-hydroxy-5-[4-(trifluoromethyl)phenyl]pyrazin-2-one
PubChem CID18435596
Molecular FormulaC18H13F3N2O2
Molecular Weight346.31 g/mol
Exact Mass346.09
IUPAC Name3-benzyl-1-hydroxy-5-[4-(trifluoromethyl)phenyl]pyrazin-2-one
SMILESO=c1c(Cc2ccccc2)nc(-c2ccc(C(F)(F)F)cc2)cn1O
InChIInChI=1S/C18H13F3N2O2/c19-18(20,21)14-8-6-13(7-9-14)16-11-23(25)17(24)15(22-16)10-12-4-2-1-3-5-12/h1-9,11,25H,10H2
InChIKeyHOXHTRQZVPUASF-UHFFFAOYSA-N
XLogP3.76
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.31
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-hydroxyl_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-benzyl-1-hydroxy-5-[4-(trifluoromethyl)phenyl]pyrazin-2-one?
The IUPAC name of 3-benzyl-1-hydroxy-5-[4-(trifluoromethyl)phenyl]pyrazin-2-one (CID 18435596) is 3-benzyl-1-hydroxy-5-[4-(trifluoromethyl)phenyl]pyrazin-2-one.
What is the SMILES notation for 3-benzyl-1-hydroxy-5-[4-(trifluoromethyl)phenyl]pyrazin-2-one?
The canonical SMILES for 3-benzyl-1-hydroxy-5-[4-(trifluoromethyl)phenyl]pyrazin-2-one is O=c1c(Cc2ccccc2)nc(-c2ccc(C(F)(F)F)cc2)cn1O.
What is the InChIKey of 3-benzyl-1-hydroxy-5-[4-(trifluoromethyl)phenyl]pyrazin-2-one?
The InChIKey is HOXHTRQZVPUASF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13F3N2O2/c19-18(20,21)14-8-6-13(7-9-14)16-11-23(25)17(24)15(22-16)10-12-4-2-1-3-5-12/h1-9,11,25H,10H2.
What are the key properties of 3-benzyl-1-hydroxy-5-[4-(trifluoromethyl)phenyl]pyrazin-2-one?
3-benzyl-1-hydroxy-5-[4-(trifluoromethyl)phenyl]pyrazin-2-one has a molecular weight of 346.31 g/mol, XLogP of 3.76, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-1-hydroxy-5-[4-(trifluoromethyl)phenyl]pyrazin-2-one is sourced from PubChem (CID 18435596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).