4-bromo-5-[2-(dimethylamino)ethylamino]-2-(2,2,2-trifluoroethyl)pyridazin-3-one

C10H14BrF3N4O — CID 114431703

IUPAC4-bromo-5-[2-(dimethylamino)ethylamino]-2-(2,2,2-trifluoroethyl)pyridazin-3-one
SMILESCN(C)CCNc1cnn(CC(F)(F)F)c(=O)c1Br
InChIInChI=1S/C10H14BrF3N4O/c1-17(2)4-3-15-7-5-16-18(6-10(12,13)14)9(19)8(7)11/h5,15H,3-4,6H2,1-2H3
InChIKeyDQGZDIREVSJXQE-UHFFFAOYSA-N
MW343.15 g/mol
LogP1.54
Rot. Bonds5

About 4-bromo-5-[2-(dimethylamino)ethylamino]-2-(2,2,2-trifluoroethyl)pyridazin-3-one

4-bromo-5-[2-(dimethylamino)ethylamino]-2-(2,2,2-trifluoroethyl)pyridazin-3-one (PubChem CID 114431703) has the molecular formula C10H14BrF3N4O and a molecular weight of 343.15 g/mol. Its IUPAC name is 4-bromo-5-[2-(dimethylamino)ethylamino]-2-(2,2,2-trifluoroethyl)pyridazin-3-one.

Molecular Properties

Compound Name4-bromo-5-[2-(dimethylamino)ethylamino]-2-(2,2,2-trifluoroethyl)pyridazin-3-one
PubChem CID114431703
Molecular FormulaC10H14BrF3N4O
Molecular Weight343.15 g/mol
Exact Mass342.03
IUPAC Name4-bromo-5-[2-(dimethylamino)ethylamino]-2-(2,2,2-trifluoroethyl)pyridazin-3-one
SMILESCN(C)CCNc1cnn(CC(F)(F)F)c(=O)c1Br
InChIInChI=1S/C10H14BrF3N4O/c1-17(2)4-3-15-7-5-16-18(6-10(12,13)14)9(19)8(7)11/h5,15H,3-4,6H2,1-2H3
InChIKeyDQGZDIREVSJXQE-UHFFFAOYSA-N
XLogP1.54
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.15
LogP ≤ 51.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-5-[2-(dimethylamino)ethylamino]-2-(2,2,2-trifluoroethyl)pyridazin-3-one?
The IUPAC name of 4-bromo-5-[2-(dimethylamino)ethylamino]-2-(2,2,2-trifluoroethyl)pyridazin-3-one (CID 114431703) is 4-bromo-5-[2-(dimethylamino)ethylamino]-2-(2,2,2-trifluoroethyl)pyridazin-3-one.
What is the SMILES notation for 4-bromo-5-[2-(dimethylamino)ethylamino]-2-(2,2,2-trifluoroethyl)pyridazin-3-one?
The canonical SMILES for 4-bromo-5-[2-(dimethylamino)ethylamino]-2-(2,2,2-trifluoroethyl)pyridazin-3-one is CN(C)CCNc1cnn(CC(F)(F)F)c(=O)c1Br.
What is the InChIKey of 4-bromo-5-[2-(dimethylamino)ethylamino]-2-(2,2,2-trifluoroethyl)pyridazin-3-one?
The InChIKey is DQGZDIREVSJXQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14BrF3N4O/c1-17(2)4-3-15-7-5-16-18(6-10(12,13)14)9(19)8(7)11/h5,15H,3-4,6H2,1-2H3.
What are the key properties of 4-bromo-5-[2-(dimethylamino)ethylamino]-2-(2,2,2-trifluoroethyl)pyridazin-3-one?
4-bromo-5-[2-(dimethylamino)ethylamino]-2-(2,2,2-trifluoroethyl)pyridazin-3-one has a molecular weight of 343.15 g/mol, XLogP of 1.54, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-5-[2-(dimethylamino)ethylamino]-2-(2,2,2-trifluoroethyl)pyridazin-3-one is sourced from PubChem (CID 114431703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).