4-(2-aminoethyl)-7-[3-(trifluoromethyl)phenyl]-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-1-one

C16H16F3N3O — CID 89487520

IUPAC4-(2-aminoethyl)-7-[3-(trifluoromethyl)phenyl]-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-1-one
SMILESNCCC1CNC(=O)c2cc(-c3cccc(C(F)(F)F)c3)cn21
InChIInChI=1S/C16H16F3N3O/c17-16(18,19)12-3-1-2-10(6-12)11-7-14-15(23)21-8-13(4-5-20)22(14)9-11/h1-3,6-7,9,13H,4-5,8,20H2,(H,21,23)
InChIKeyXATHPDUVWGTWNF-UHFFFAOYSA-N
MW323.32 g/mol
LogP2.81
Rot. Bonds3

About 4-(2-aminoethyl)-7-[3-(trifluoromethyl)phenyl]-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-1-one

4-(2-aminoethyl)-7-[3-(trifluoromethyl)phenyl]-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-1-one (PubChem CID 89487520) has the molecular formula C16H16F3N3O and a molecular weight of 323.32 g/mol. Its IUPAC name is 4-(2-aminoethyl)-7-[3-(trifluoromethyl)phenyl]-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-1-one.

Molecular Properties

Compound Name4-(2-aminoethyl)-7-[3-(trifluoromethyl)phenyl]-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-1-one
PubChem CID89487520
Molecular FormulaC16H16F3N3O
Molecular Weight323.32 g/mol
Exact Mass323.12
IUPAC Name4-(2-aminoethyl)-7-[3-(trifluoromethyl)phenyl]-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-1-one
SMILESNCCC1CNC(=O)c2cc(-c3cccc(C(F)(F)F)c3)cn21
InChIInChI=1S/C16H16F3N3O/c17-16(18,19)12-3-1-2-10(6-12)11-7-14-15(23)21-8-13(4-5-20)22(14)9-11/h1-3,6-7,9,13H,4-5,8,20H2,(H,21,23)
InChIKeyXATHPDUVWGTWNF-UHFFFAOYSA-N
XLogP2.81
TPSA60.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.32
LogP ≤ 52.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(2-aminoethyl)-7-[3-(trifluoromethyl)phenyl]-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-1-one?
The IUPAC name of 4-(2-aminoethyl)-7-[3-(trifluoromethyl)phenyl]-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-1-one (CID 89487520) is 4-(2-aminoethyl)-7-[3-(trifluoromethyl)phenyl]-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-1-one.
What is the SMILES notation for 4-(2-aminoethyl)-7-[3-(trifluoromethyl)phenyl]-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-1-one?
The canonical SMILES for 4-(2-aminoethyl)-7-[3-(trifluoromethyl)phenyl]-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-1-one is NCCC1CNC(=O)c2cc(-c3cccc(C(F)(F)F)c3)cn21.
What is the InChIKey of 4-(2-aminoethyl)-7-[3-(trifluoromethyl)phenyl]-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-1-one?
The InChIKey is XATHPDUVWGTWNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16F3N3O/c17-16(18,19)12-3-1-2-10(6-12)11-7-14-15(23)21-8-13(4-5-20)22(14)9-11/h1-3,6-7,9,13H,4-5,8,20H2,(H,21,23).
What are the key properties of 4-(2-aminoethyl)-7-[3-(trifluoromethyl)phenyl]-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-1-one?
4-(2-aminoethyl)-7-[3-(trifluoromethyl)phenyl]-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-1-one has a molecular weight of 323.32 g/mol, XLogP of 2.81, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-aminoethyl)-7-[3-(trifluoromethyl)phenyl]-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-1-one is sourced from PubChem (CID 89487520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).