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

C12H18BrF3N4O — CID 114431851

IUPAC4-bromo-5-[2-(diethylamino)ethylamino]-2-(2,2,2-trifluoroethyl)pyridazin-3-one
SMILESCCN(CC)CCNc1cnn(CC(F)(F)F)c(=O)c1Br
InChIInChI=1S/C12H18BrF3N4O/c1-3-19(4-2)6-5-17-9-7-18-20(8-12(14,15)16)11(21)10(9)13/h7,17H,3-6,8H2,1-2H3
InChIKeyRSDSFZJRFUBJEJ-UHFFFAOYSA-N
MW371.20 g/mol
LogP2.32
Rot. Bonds7

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

4-bromo-5-[2-(diethylamino)ethylamino]-2-(2,2,2-trifluoroethyl)pyridazin-3-one (PubChem CID 114431851) has the molecular formula C12H18BrF3N4O and a molecular weight of 371.20 g/mol. Its IUPAC name is 4-bromo-5-[2-(diethylamino)ethylamino]-2-(2,2,2-trifluoroethyl)pyridazin-3-one.

Molecular Properties

Compound Name4-bromo-5-[2-(diethylamino)ethylamino]-2-(2,2,2-trifluoroethyl)pyridazin-3-one
PubChem CID114431851
Molecular FormulaC12H18BrF3N4O
Molecular Weight371.20 g/mol
Exact Mass370.06
IUPAC Name4-bromo-5-[2-(diethylamino)ethylamino]-2-(2,2,2-trifluoroethyl)pyridazin-3-one
SMILESCCN(CC)CCNc1cnn(CC(F)(F)F)c(=O)c1Br
InChIInChI=1S/C12H18BrF3N4O/c1-3-19(4-2)6-5-17-9-7-18-20(8-12(14,15)16)11(21)10(9)13/h7,17H,3-6,8H2,1-2H3
InChIKeyRSDSFZJRFUBJEJ-UHFFFAOYSA-N
XLogP2.32
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.20
LogP ≤ 52.32
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-(diethylamino)ethylamino]-2-(2,2,2-trifluoroethyl)pyridazin-3-one?
The IUPAC name of 4-bromo-5-[2-(diethylamino)ethylamino]-2-(2,2,2-trifluoroethyl)pyridazin-3-one (CID 114431851) is 4-bromo-5-[2-(diethylamino)ethylamino]-2-(2,2,2-trifluoroethyl)pyridazin-3-one.
What is the SMILES notation for 4-bromo-5-[2-(diethylamino)ethylamino]-2-(2,2,2-trifluoroethyl)pyridazin-3-one?
The canonical SMILES for 4-bromo-5-[2-(diethylamino)ethylamino]-2-(2,2,2-trifluoroethyl)pyridazin-3-one is CCN(CC)CCNc1cnn(CC(F)(F)F)c(=O)c1Br.
What is the InChIKey of 4-bromo-5-[2-(diethylamino)ethylamino]-2-(2,2,2-trifluoroethyl)pyridazin-3-one?
The InChIKey is RSDSFZJRFUBJEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18BrF3N4O/c1-3-19(4-2)6-5-17-9-7-18-20(8-12(14,15)16)11(21)10(9)13/h7,17H,3-6,8H2,1-2H3.
What are the key properties of 4-bromo-5-[2-(diethylamino)ethylamino]-2-(2,2,2-trifluoroethyl)pyridazin-3-one?
4-bromo-5-[2-(diethylamino)ethylamino]-2-(2,2,2-trifluoroethyl)pyridazin-3-one has a molecular weight of 371.20 g/mol, XLogP of 2.32, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-5-[2-(diethylamino)ethylamino]-2-(2,2,2-trifluoroethyl)pyridazin-3-one is sourced from PubChem (CID 114431851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).