1-benzyl-3-phenyl-7-(2,2,2-trifluoroethyl)-4H-pyrrolo[1,2-a]pyrazin-2-ium-6-one

C22H18F3N2O+ — CID 123920754

IUPAC1-benzyl-3-phenyl-7-(2,2,2-trifluoroethyl)-4H-pyrrolo[1,2-a]pyrazin-2-ium-6-one
SMILESO=C1C(CC(F)(F)F)=CC2=C(Cc3ccccc3)[NH+]=C(c3ccccc3)CN12
InChIInChI=1S/C22H17F3N2O/c23-22(24,25)13-17-12-20-18(11-15-7-3-1-4-8-15)26-19(14-27(20)21(17)28)16-9-5-2-6-10-16/h1-10,12H,11,13-14H2/p+1
InChIKeyKYUXSGRZLMHKOU-UHFFFAOYSA-O
MW383.39 g/mol
LogP2.75
Rot. Bonds4

About 1-benzyl-3-phenyl-7-(2,2,2-trifluoroethyl)-4H-pyrrolo[1,2-a]pyrazin-2-ium-6-one

1-benzyl-3-phenyl-7-(2,2,2-trifluoroethyl)-4H-pyrrolo[1,2-a]pyrazin-2-ium-6-one (PubChem CID 123920754) has the molecular formula C22H18F3N2O+ and a molecular weight of 383.39 g/mol. Its IUPAC name is 1-benzyl-3-phenyl-7-(2,2,2-trifluoroethyl)-4H-pyrrolo[1,2-a]pyrazin-2-ium-6-one.

Molecular Properties

Compound Name1-benzyl-3-phenyl-7-(2,2,2-trifluoroethyl)-4H-pyrrolo[1,2-a]pyrazin-2-ium-6-one
PubChem CID123920754
Molecular FormulaC22H18F3N2O+
Molecular Weight383.39 g/mol
Exact Mass383.14
IUPAC Name1-benzyl-3-phenyl-7-(2,2,2-trifluoroethyl)-4H-pyrrolo[1,2-a]pyrazin-2-ium-6-one
SMILESO=C1C(CC(F)(F)F)=CC2=C(Cc3ccccc3)[NH+]=C(c3ccccc3)CN12
InChIInChI=1S/C22H17F3N2O/c23-22(24,25)13-17-12-20-18(11-15-7-3-1-4-8-15)26-19(14-27(20)21(17)28)16-9-5-2-6-10-16/h1-10,12H,11,13-14H2/p+1
InChIKeyKYUXSGRZLMHKOU-UHFFFAOYSA-O
XLogP2.75
TPSA34.28 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.39
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-phenyl-7-(2,2,2-trifluoroethyl)-4H-pyrrolo[1,2-a]pyrazin-2-ium-6-one?
The IUPAC name of 1-benzyl-3-phenyl-7-(2,2,2-trifluoroethyl)-4H-pyrrolo[1,2-a]pyrazin-2-ium-6-one (CID 123920754) is 1-benzyl-3-phenyl-7-(2,2,2-trifluoroethyl)-4H-pyrrolo[1,2-a]pyrazin-2-ium-6-one.
What is the SMILES notation for 1-benzyl-3-phenyl-7-(2,2,2-trifluoroethyl)-4H-pyrrolo[1,2-a]pyrazin-2-ium-6-one?
The canonical SMILES for 1-benzyl-3-phenyl-7-(2,2,2-trifluoroethyl)-4H-pyrrolo[1,2-a]pyrazin-2-ium-6-one is O=C1C(CC(F)(F)F)=CC2=C(Cc3ccccc3)[NH+]=C(c3ccccc3)CN12.
What is the InChIKey of 1-benzyl-3-phenyl-7-(2,2,2-trifluoroethyl)-4H-pyrrolo[1,2-a]pyrazin-2-ium-6-one?
The InChIKey is KYUXSGRZLMHKOU-UHFFFAOYSA-O. The full InChI is InChI=1S/C22H17F3N2O/c23-22(24,25)13-17-12-20-18(11-15-7-3-1-4-8-15)26-19(14-27(20)21(17)28)16-9-5-2-6-10-16/h1-10,12H,11,13-14H2/p+1.
What are the key properties of 1-benzyl-3-phenyl-7-(2,2,2-trifluoroethyl)-4H-pyrrolo[1,2-a]pyrazin-2-ium-6-one?
1-benzyl-3-phenyl-7-(2,2,2-trifluoroethyl)-4H-pyrrolo[1,2-a]pyrazin-2-ium-6-one has a molecular weight of 383.39 g/mol, XLogP of 2.75, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-phenyl-7-(2,2,2-trifluoroethyl)-4H-pyrrolo[1,2-a]pyrazin-2-ium-6-one is sourced from PubChem (CID 123920754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).