5-bromo-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]-1H-pyridazin-6-one

C10H12BrF3N4O — CID 138472216

IUPAC5-bromo-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]-1H-pyridazin-6-one
SMILESO=c1[nH]ncc(N2CCN(CC(F)(F)F)CC2)c1Br
InChIInChI=1S/C10H12BrF3N4O/c11-8-7(5-15-16-9(8)19)18-3-1-17(2-4-18)6-10(12,13)14/h5H,1-4,6H2,(H,16,19)
InChIKeyXJIGRZMJUGNOJW-UHFFFAOYSA-N
MW341.13 g/mol
LogP1.22
Rot. Bonds2

About 5-bromo-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]-1H-pyridazin-6-one

5-bromo-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]-1H-pyridazin-6-one (PubChem CID 138472216) has the molecular formula C10H12BrF3N4O and a molecular weight of 341.13 g/mol. Its IUPAC name is 5-bromo-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]-1H-pyridazin-6-one.

Molecular Properties

Compound Name5-bromo-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]-1H-pyridazin-6-one
PubChem CID138472216
Molecular FormulaC10H12BrF3N4O
Molecular Weight341.13 g/mol
Exact Mass340.01
IUPAC Name5-bromo-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]-1H-pyridazin-6-one
SMILESO=c1[nH]ncc(N2CCN(CC(F)(F)F)CC2)c1Br
InChIInChI=1S/C10H12BrF3N4O/c11-8-7(5-15-16-9(8)19)18-3-1-17(2-4-18)6-10(12,13)14/h5H,1-4,6H2,(H,16,19)
InChIKeyXJIGRZMJUGNOJW-UHFFFAOYSA-N
XLogP1.22
TPSA52.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.13
LogP ≤ 51.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]-1H-pyridazin-6-one?
The IUPAC name of 5-bromo-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]-1H-pyridazin-6-one (CID 138472216) is 5-bromo-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]-1H-pyridazin-6-one.
What is the SMILES notation for 5-bromo-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]-1H-pyridazin-6-one?
The canonical SMILES for 5-bromo-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]-1H-pyridazin-6-one is O=c1[nH]ncc(N2CCN(CC(F)(F)F)CC2)c1Br.
What is the InChIKey of 5-bromo-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]-1H-pyridazin-6-one?
The InChIKey is XJIGRZMJUGNOJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12BrF3N4O/c11-8-7(5-15-16-9(8)19)18-3-1-17(2-4-18)6-10(12,13)14/h5H,1-4,6H2,(H,16,19).
What are the key properties of 5-bromo-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]-1H-pyridazin-6-one?
5-bromo-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]-1H-pyridazin-6-one has a molecular weight of 341.13 g/mol, XLogP of 1.22, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]-1H-pyridazin-6-one is sourced from PubChem (CID 138472216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).