4-bromo-2-ethyl-5-[(2-hydroxy-2,4-dimethylpentyl)amino]pyridazin-3-one

C13H22BrN3O2 — CID 114439802

IUPAC4-bromo-2-ethyl-5-[(2-hydroxy-2,4-dimethylpentyl)amino]pyridazin-3-one
SMILESCCn1ncc(NCC(C)(O)CC(C)C)c(Br)c1=O
InChIInChI=1S/C13H22BrN3O2/c1-5-17-12(18)11(14)10(7-16-17)15-8-13(4,19)6-9(2)3/h7,9,15,19H,5-6,8H2,1-4H3
InChIKeyUZHXDLYGKVXQPV-UHFFFAOYSA-N
MW332.24 g/mol
LogP2.23
Rot. Bonds6

About 4-bromo-2-ethyl-5-[(2-hydroxy-2,4-dimethylpentyl)amino]pyridazin-3-one

4-bromo-2-ethyl-5-[(2-hydroxy-2,4-dimethylpentyl)amino]pyridazin-3-one (PubChem CID 114439802) has the molecular formula C13H22BrN3O2 and a molecular weight of 332.24 g/mol. Its IUPAC name is 4-bromo-2-ethyl-5-[(2-hydroxy-2,4-dimethylpentyl)amino]pyridazin-3-one.

Molecular Properties

Compound Name4-bromo-2-ethyl-5-[(2-hydroxy-2,4-dimethylpentyl)amino]pyridazin-3-one
PubChem CID114439802
Molecular FormulaC13H22BrN3O2
Molecular Weight332.24 g/mol
Exact Mass331.09
IUPAC Name4-bromo-2-ethyl-5-[(2-hydroxy-2,4-dimethylpentyl)amino]pyridazin-3-one
SMILESCCn1ncc(NCC(C)(O)CC(C)C)c(Br)c1=O
InChIInChI=1S/C13H22BrN3O2/c1-5-17-12(18)11(14)10(7-16-17)15-8-13(4,19)6-9(2)3/h7,9,15,19H,5-6,8H2,1-4H3
InChIKeyUZHXDLYGKVXQPV-UHFFFAOYSA-N
XLogP2.23
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.24
LogP ≤ 52.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-bromo-2-ethyl-5-(2,2,3-trimethylbutylamino)pyridazin-3-one
CID 114100754
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-ethyl-4-hydroxybutyl)amino]pyridazin-3-one
CID 114440325
4-bromo-2-ethyl-5-[2-(ethylamino)ethylamino]pyridazin-3-one
CID 114444572
ethyl 3-[(5-bromo-1-ethyl-6-oxopyridazin-4-yl)amino]propanoate
CID 114436700
4-bromo-2-butyl-5-[[3-(dimethylamino)-2-hydroxy-2-methylpropyl]amino]pyridazin-3-one
CID 106149044
4-chloro-5-[(2-hydroxy-2,4-dimethylpentyl)amino]-2-prop-2-enylpyridazin-3-one
CID 114439792
methyl 2-[5-bromo-4-[(2-hydroxy-2-methylpentyl)amino]-6-oxopyridazin-1-yl]acetate
CID 106294658
2-[(5-bromo-1-ethyl-6-oxopyridazin-4-yl)amino]ethylurea
CID 114441212
4-chloro-5-[(2-hydroxy-2,4-dimethylpentyl)amino]-2-(2-methoxyethyl)pyridazin-3-one
CID 114439793

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-ethyl-5-[(2-hydroxy-2,4-dimethylpentyl)amino]pyridazin-3-one?
The IUPAC name of 4-bromo-2-ethyl-5-[(2-hydroxy-2,4-dimethylpentyl)amino]pyridazin-3-one (CID 114439802) is 4-bromo-2-ethyl-5-[(2-hydroxy-2,4-dimethylpentyl)amino]pyridazin-3-one.
What is the SMILES notation for 4-bromo-2-ethyl-5-[(2-hydroxy-2,4-dimethylpentyl)amino]pyridazin-3-one?
The canonical SMILES for 4-bromo-2-ethyl-5-[(2-hydroxy-2,4-dimethylpentyl)amino]pyridazin-3-one is CCn1ncc(NCC(C)(O)CC(C)C)c(Br)c1=O.
What is the InChIKey of 4-bromo-2-ethyl-5-[(2-hydroxy-2,4-dimethylpentyl)amino]pyridazin-3-one?
The InChIKey is UZHXDLYGKVXQPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22BrN3O2/c1-5-17-12(18)11(14)10(7-16-17)15-8-13(4,19)6-9(2)3/h7,9,15,19H,5-6,8H2,1-4H3.
What are the key properties of 4-bromo-2-ethyl-5-[(2-hydroxy-2,4-dimethylpentyl)amino]pyridazin-3-one?
4-bromo-2-ethyl-5-[(2-hydroxy-2,4-dimethylpentyl)amino]pyridazin-3-one has a molecular weight of 332.24 g/mol, XLogP of 2.23, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-ethyl-5-[(2-hydroxy-2,4-dimethylpentyl)amino]pyridazin-3-one is sourced from PubChem (CID 114439802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).