4-bromo-5-[(1-hydroxy-3-methylpentan-3-yl)amino]-2-propan-2-ylpyridazin-3-one

C13H22BrN3O2 — CID 106177809

IUPAC4-bromo-5-[(1-hydroxy-3-methylpentan-3-yl)amino]-2-propan-2-ylpyridazin-3-one
SMILESCCC(C)(CCO)Nc1cnn(C(C)C)c(=O)c1Br
InChIInChI=1S/C13H22BrN3O2/c1-5-13(4,6-7-18)16-10-8-15-17(9(2)3)12(19)11(10)14/h8-9,16,18H,5-7H2,1-4H3
InChIKeyMULJOEWSYUOCAZ-UHFFFAOYSA-N
MW332.24 g/mol
LogP2.55
Rot. Bonds6

About 4-bromo-5-[(1-hydroxy-3-methylpentan-3-yl)amino]-2-propan-2-ylpyridazin-3-one

4-bromo-5-[(1-hydroxy-3-methylpentan-3-yl)amino]-2-propan-2-ylpyridazin-3-one (PubChem CID 106177809) has the molecular formula C13H22BrN3O2 and a molecular weight of 332.24 g/mol. Its IUPAC name is 4-bromo-5-[(1-hydroxy-3-methylpentan-3-yl)amino]-2-propan-2-ylpyridazin-3-one.

Molecular Properties

Compound Name4-bromo-5-[(1-hydroxy-3-methylpentan-3-yl)amino]-2-propan-2-ylpyridazin-3-one
PubChem CID106177809
Molecular FormulaC13H22BrN3O2
Molecular Weight332.24 g/mol
Exact Mass331.09
IUPAC Name4-bromo-5-[(1-hydroxy-3-methylpentan-3-yl)amino]-2-propan-2-ylpyridazin-3-one
SMILESCCC(C)(CCO)Nc1cnn(C(C)C)c(=O)c1Br
InChIInChI=1S/C13H22BrN3O2/c1-5-13(4,6-7-18)16-10-8-15-17(9(2)3)12(19)11(10)14/h8-9,16,18H,5-7H2,1-4H3
InChIKeyMULJOEWSYUOCAZ-UHFFFAOYSA-N
XLogP2.55
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 ≤ 52.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-bromo-5-[(2-ethyl-2-hydroxybutyl)amino]-2-propan-2-ylpyridazin-3-one
CID 114439279
methyl 2-[5-bromo-4-[(1-hydroxy-3-methylpentan-3-yl)amino]-6-oxopyridazin-1-yl]acetate
CID 106177816
5-[(1-amino-2,4-dimethylpentan-2-yl)amino]-4-bromo-2-propan-2-ylpyridazin-3-one
CID 114446860
4-bromo-5-(2,2-dimethylpropylamino)-2-propan-2-ylpyridazin-3-one
CID 114434796
4-bromo-5-[(2,2-difluoro-3-hydroxypropyl)amino]-2-propan-2-ylpyridazin-3-one
CID 106177976
4-bromo-2-methyl-5-(3-methylpentan-3-ylamino)pyridazin-3-one
CID 106329404
4-bromo-2-propan-2-yl-5-(prop-2-ynylamino)pyridazin-3-one
CID 114436905
4-bromo-2-propan-2-yl-5-(5,5,5-trifluoropentylamino)pyridazin-3-one
CID 114440849
4-bromo-5-[(1-hydroxy-4-methylpentan-2-yl)amino]-2-propan-2-ylpyridazin-3-one
CID 114435008
4-bromo-2-butyl-5-[(1-hydroxy-2-methylbutan-2-yl)amino]pyridazin-3-one
CID 114438893
5-(3-aminopropylamino)-4-bromo-2-propan-2-ylpyridazin-3-one
CID 114444481
N-[1-[(5-bromo-6-oxo-1-propan-2-ylpyridazin-4-yl)amino]-2-methylpropan-2-yl]methanesulfonamide
CID 114438205

Frequently Asked Questions

What is the IUPAC name of 4-bromo-5-[(1-hydroxy-3-methylpentan-3-yl)amino]-2-propan-2-ylpyridazin-3-one?
The IUPAC name of 4-bromo-5-[(1-hydroxy-3-methylpentan-3-yl)amino]-2-propan-2-ylpyridazin-3-one (CID 106177809) is 4-bromo-5-[(1-hydroxy-3-methylpentan-3-yl)amino]-2-propan-2-ylpyridazin-3-one.
What is the SMILES notation for 4-bromo-5-[(1-hydroxy-3-methylpentan-3-yl)amino]-2-propan-2-ylpyridazin-3-one?
The canonical SMILES for 4-bromo-5-[(1-hydroxy-3-methylpentan-3-yl)amino]-2-propan-2-ylpyridazin-3-one is CCC(C)(CCO)Nc1cnn(C(C)C)c(=O)c1Br.
What is the InChIKey of 4-bromo-5-[(1-hydroxy-3-methylpentan-3-yl)amino]-2-propan-2-ylpyridazin-3-one?
The InChIKey is MULJOEWSYUOCAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22BrN3O2/c1-5-13(4,6-7-18)16-10-8-15-17(9(2)3)12(19)11(10)14/h8-9,16,18H,5-7H2,1-4H3.
What are the key properties of 4-bromo-5-[(1-hydroxy-3-methylpentan-3-yl)amino]-2-propan-2-ylpyridazin-3-one?
4-bromo-5-[(1-hydroxy-3-methylpentan-3-yl)amino]-2-propan-2-ylpyridazin-3-one has a molecular weight of 332.24 g/mol, XLogP of 2.55, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-5-[(1-hydroxy-3-methylpentan-3-yl)amino]-2-propan-2-ylpyridazin-3-one is sourced from PubChem (CID 106177809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).