4-bromo-2-ethyl-5-(2,2,3-trimethylbutylamino)pyridazin-3-one

C13H22BrN3O — CID 114100754

IUPAC4-bromo-2-ethyl-5-(2,2,3-trimethylbutylamino)pyridazin-3-one
SMILESCCn1ncc(NCC(C)(C)C(C)C)c(Br)c1=O
InChIInChI=1S/C13H22BrN3O/c1-6-17-12(18)11(14)10(7-16-17)15-8-13(4,5)9(2)3/h7,9,15H,6,8H2,1-5H3
InChIKeyWERKUQAFHBYPJO-UHFFFAOYSA-N
MW316.24 g/mol
LogP3.12
Rot. Bonds5

About 4-bromo-2-ethyl-5-(2,2,3-trimethylbutylamino)pyridazin-3-one

4-bromo-2-ethyl-5-(2,2,3-trimethylbutylamino)pyridazin-3-one (PubChem CID 114100754) has the molecular formula C13H22BrN3O and a molecular weight of 316.24 g/mol. Its IUPAC name is 4-bromo-2-ethyl-5-(2,2,3-trimethylbutylamino)pyridazin-3-one.

Molecular Properties

Compound Name4-bromo-2-ethyl-5-(2,2,3-trimethylbutylamino)pyridazin-3-one
PubChem CID114100754
Molecular FormulaC13H22BrN3O
Molecular Weight316.24 g/mol
Exact Mass315.09
IUPAC Name4-bromo-2-ethyl-5-(2,2,3-trimethylbutylamino)pyridazin-3-one
SMILESCCn1ncc(NCC(C)(C)C(C)C)c(Br)c1=O
InChIInChI=1S/C13H22BrN3O/c1-6-17-12(18)11(14)10(7-16-17)15-8-13(4,5)9(2)3/h7,9,15H,6,8H2,1-5H3
InChIKeyWERKUQAFHBYPJO-UHFFFAOYSA-N
XLogP3.12
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.24
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-bromo-2-ethyl-5-[(2-hydroxy-2,4-dimethylpentyl)amino]pyridazin-3-one
CID 114439802
4-bromo-2-ethyl-5-[(3-methyl-2-propan-2-ylbutyl)amino]pyridazin-3-one
CID 102913854
4-bromo-5-[[2-(dimethylamino)-2-methylpropyl]amino]-2-ethylpyridazin-3-one
CID 114436162
4-bromo-5-(2,2-dimethylheptylamino)-2-ethylpyridazin-3-one
CID 114440344
4-bromo-2-ethyl-5-[2-(ethylamino)ethylamino]pyridazin-3-one
CID 114444572
4-bromo-2-ethyl-5-[(2-ethyl-4-hydroxybutyl)amino]pyridazin-3-one
CID 114440325
4-bromo-2-ethyl-5-[4-[methyl(propan-2-yl)amino]butylamino]pyridazin-3-one
CID 114436674
4-bromo-2-ethyl-5-[(2-ethylphenyl)methylamino]pyridazin-3-one
CID 114439016
4-bromo-5-[3-(dimethylamino)propylamino]-2-ethylpyridazin-3-one
CID 114432587
4-bromo-2-ethyl-5-(3-ethylsulfanylpropylamino)pyridazin-3-one
CID 114248240
ethyl 3-[(5-bromo-1-ethyl-6-oxopyridazin-4-yl)amino]propanoate
CID 114436700
4-bromo-5-(2,2-dimethylpropylamino)-2-propan-2-ylpyridazin-3-one
CID 114434796

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-ethyl-5-(2,2,3-trimethylbutylamino)pyridazin-3-one?
The IUPAC name of 4-bromo-2-ethyl-5-(2,2,3-trimethylbutylamino)pyridazin-3-one (CID 114100754) is 4-bromo-2-ethyl-5-(2,2,3-trimethylbutylamino)pyridazin-3-one.
What is the SMILES notation for 4-bromo-2-ethyl-5-(2,2,3-trimethylbutylamino)pyridazin-3-one?
The canonical SMILES for 4-bromo-2-ethyl-5-(2,2,3-trimethylbutylamino)pyridazin-3-one is CCn1ncc(NCC(C)(C)C(C)C)c(Br)c1=O.
What is the InChIKey of 4-bromo-2-ethyl-5-(2,2,3-trimethylbutylamino)pyridazin-3-one?
The InChIKey is WERKUQAFHBYPJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22BrN3O/c1-6-17-12(18)11(14)10(7-16-17)15-8-13(4,5)9(2)3/h7,9,15H,6,8H2,1-5H3.
What are the key properties of 4-bromo-2-ethyl-5-(2,2,3-trimethylbutylamino)pyridazin-3-one?
4-bromo-2-ethyl-5-(2,2,3-trimethylbutylamino)pyridazin-3-one has a molecular weight of 316.24 g/mol, XLogP of 3.12, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-ethyl-5-(2,2,3-trimethylbutylamino)pyridazin-3-one is sourced from PubChem (CID 114100754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).