4-bromo-2-butyl-5-[(1-hydroxy-2-methylbutan-2-yl)amino]pyridazin-3-one

C13H22BrN3O2 — CID 114438893

IUPAC4-bromo-2-butyl-5-[(1-hydroxy-2-methylbutan-2-yl)amino]pyridazin-3-one
SMILESCCCCn1ncc(NC(C)(CC)CO)c(Br)c1=O
InChIInChI=1S/C13H22BrN3O2/c1-4-6-7-17-12(19)11(14)10(8-15-17)16-13(3,5-2)9-18/h8,16,18H,4-7,9H2,1-3H3
InChIKeyVQSXYVXLYHMVTA-UHFFFAOYSA-N
MW332.24 g/mol
LogP2.38
Rot. Bonds7

About 4-bromo-2-butyl-5-[(1-hydroxy-2-methylbutan-2-yl)amino]pyridazin-3-one

4-bromo-2-butyl-5-[(1-hydroxy-2-methylbutan-2-yl)amino]pyridazin-3-one (PubChem CID 114438893) has the molecular formula C13H22BrN3O2 and a molecular weight of 332.24 g/mol. Its IUPAC name is 4-bromo-2-butyl-5-[(1-hydroxy-2-methylbutan-2-yl)amino]pyridazin-3-one.

Molecular Properties

Compound Name4-bromo-2-butyl-5-[(1-hydroxy-2-methylbutan-2-yl)amino]pyridazin-3-one
PubChem CID114438893
Molecular FormulaC13H22BrN3O2
Molecular Weight332.24 g/mol
Exact Mass331.09
IUPAC Name4-bromo-2-butyl-5-[(1-hydroxy-2-methylbutan-2-yl)amino]pyridazin-3-one
SMILESCCCCn1ncc(NC(C)(CC)CO)c(Br)c1=O
InChIInChI=1S/C13H22BrN3O2/c1-4-6-7-17-12(19)11(14)10(8-15-17)16-13(3,5-2)9-18/h8,16,18H,4-7,9H2,1-3H3
InChIKeyVQSXYVXLYHMVTA-UHFFFAOYSA-N
XLogP2.38
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.24
LogP ≤ 52.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-bromo-2-butyl-5-(3,3-dimethylbutylamino)pyridazin-3-one
CID 114443259
4-bromo-2-(2-hydroxyethyl)-5-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]pyridazin-3-one
CID 107866032
4-bromo-5-[(1,3-dihydroxy-2-methylpropan-2-yl)amino]-2-prop-2-ynylpyridazin-3-one
CID 114440890
4-bromo-2-butyl-5-[(2-ethyl-4-hydroxybutyl)amino]pyridazin-3-one
CID 114440323
4-bromo-2-methyl-5-(3-methylpentan-3-ylamino)pyridazin-3-one
CID 106329404
5-(2-aminoethylamino)-4-bromo-2-butylpyridazin-3-one
CID 114444079
4-bromo-2-butyl-5-(3,3,3-trifluoropropylamino)pyridazin-3-one
CID 114437624
4-bromo-2-butyl-5-[[3-(dimethylamino)-2-hydroxy-2-methylpropyl]amino]pyridazin-3-one
CID 106149044
4-bromo-5-[3-(hydroxymethyl)pentan-3-ylamino]-2-(2-methoxyethyl)pyridazin-3-one
CID 114437190
4-bromo-2-butyl-5-[2-(trifluoromethylsulfanyl)ethylamino]pyridazin-3-one
CID 106430875
2-[(5-bromo-1-butyl-6-oxopyridazin-4-yl)amino]-N-propylacetamide
CID 114433642
4-bromo-2-[2-(dimethylamino)ethyl]-5-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]pyridazin-3-one
CID 107866240

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-butyl-5-[(1-hydroxy-2-methylbutan-2-yl)amino]pyridazin-3-one?
The IUPAC name of 4-bromo-2-butyl-5-[(1-hydroxy-2-methylbutan-2-yl)amino]pyridazin-3-one (CID 114438893) is 4-bromo-2-butyl-5-[(1-hydroxy-2-methylbutan-2-yl)amino]pyridazin-3-one.
What is the SMILES notation for 4-bromo-2-butyl-5-[(1-hydroxy-2-methylbutan-2-yl)amino]pyridazin-3-one?
The canonical SMILES for 4-bromo-2-butyl-5-[(1-hydroxy-2-methylbutan-2-yl)amino]pyridazin-3-one is CCCCn1ncc(NC(C)(CC)CO)c(Br)c1=O.
What is the InChIKey of 4-bromo-2-butyl-5-[(1-hydroxy-2-methylbutan-2-yl)amino]pyridazin-3-one?
The InChIKey is VQSXYVXLYHMVTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22BrN3O2/c1-4-6-7-17-12(19)11(14)10(8-15-17)16-13(3,5-2)9-18/h8,16,18H,4-7,9H2,1-3H3.
What are the key properties of 4-bromo-2-butyl-5-[(1-hydroxy-2-methylbutan-2-yl)amino]pyridazin-3-one?
4-bromo-2-butyl-5-[(1-hydroxy-2-methylbutan-2-yl)amino]pyridazin-3-one has a molecular weight of 332.24 g/mol, XLogP of 2.38, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-butyl-5-[(1-hydroxy-2-methylbutan-2-yl)amino]pyridazin-3-one is sourced from PubChem (CID 114438893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).