5-[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-4-bromo-2-(2,2,2-trifluoroethyl)pyridazin-3-one

C12H14BrF3N4O — CID 104922086

IUPAC5-[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-4-bromo-2-(2,2,2-trifluoroethyl)pyridazin-3-one
SMILESO=c1c(Br)c(N2CC[C@H]3CNC[C@H]32)cnn1CC(F)(F)F
InChIInChI=1S/C12H14BrF3N4O/c13-10-9(19-2-1-7-3-17-4-8(7)19)5-18-20(11(10)21)6-12(14,15)16/h5,7-8,17H,1-4,6H2/t7-,8+/m0/s1
InChIKeyATLFDEMMCHMOMB-JGVFFNPUSA-N
MW367.17 g/mol
LogP1.37
Rot. Bonds2

About 5-[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-4-bromo-2-(2,2,2-trifluoroethyl)pyridazin-3-one

5-[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-4-bromo-2-(2,2,2-trifluoroethyl)pyridazin-3-one (PubChem CID 104922086) has the molecular formula C12H14BrF3N4O and a molecular weight of 367.17 g/mol. Its IUPAC name is 5-[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-4-bromo-2-(2,2,2-trifluoroethyl)pyridazin-3-one.

Molecular Properties

Compound Name5-[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-4-bromo-2-(2,2,2-trifluoroethyl)pyridazin-3-one
PubChem CID104922086
Molecular FormulaC12H14BrF3N4O
Molecular Weight367.17 g/mol
Exact Mass366.03
IUPAC Name5-[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-4-bromo-2-(2,2,2-trifluoroethyl)pyridazin-3-one
SMILESO=c1c(Br)c(N2CC[C@H]3CNC[C@H]32)cnn1CC(F)(F)F
InChIInChI=1S/C12H14BrF3N4O/c13-10-9(19-2-1-7-3-17-4-8(7)19)5-18-20(11(10)21)6-12(14,15)16/h5,7-8,17H,1-4,6H2/t7-,8+/m0/s1
InChIKeyATLFDEMMCHMOMB-JGVFFNPUSA-N
XLogP1.37
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.17
LogP ≤ 51.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 5-[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-4-bromo-2-(2,2,2-trifluoroethyl)pyridazin-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-4-bromo-2-(2,2,2-trifluoroethyl)pyridazin-3-one?
The IUPAC name of 5-[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-4-bromo-2-(2,2,2-trifluoroethyl)pyridazin-3-one (CID 104922086) is 5-[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-4-bromo-2-(2,2,2-trifluoroethyl)pyridazin-3-one.
What is the SMILES notation for 5-[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-4-bromo-2-(2,2,2-trifluoroethyl)pyridazin-3-one?
The canonical SMILES for 5-[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-4-bromo-2-(2,2,2-trifluoroethyl)pyridazin-3-one is O=c1c(Br)c(N2CC[C@H]3CNC[C@H]32)cnn1CC(F)(F)F.
What is the InChIKey of 5-[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-4-bromo-2-(2,2,2-trifluoroethyl)pyridazin-3-one?
The InChIKey is ATLFDEMMCHMOMB-JGVFFNPUSA-N. The full InChI is InChI=1S/C12H14BrF3N4O/c13-10-9(19-2-1-7-3-17-4-8(7)19)5-18-20(11(10)21)6-12(14,15)16/h5,7-8,17H,1-4,6H2/t7-,8+/m0/s1.
What are the key properties of 5-[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-4-bromo-2-(2,2,2-trifluoroethyl)pyridazin-3-one?
5-[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-4-bromo-2-(2,2,2-trifluoroethyl)pyridazin-3-one has a molecular weight of 367.17 g/mol, XLogP of 1.37, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-4-bromo-2-(2,2,2-trifluoroethyl)pyridazin-3-one is sourced from PubChem (CID 104922086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).