4-bromo-5-(2,2-dimethylpropylamino)-2-propan-2-ylpyridazin-3-one

C12H20BrN3O — CID 114434796

IUPAC4-bromo-5-(2,2-dimethylpropylamino)-2-propan-2-ylpyridazin-3-one
SMILESCC(C)n1ncc(NCC(C)(C)C)c(Br)c1=O
InChIInChI=1S/C12H20BrN3O/c1-8(2)16-11(17)10(13)9(6-15-16)14-7-12(3,4)5/h6,8,14H,7H2,1-5H3
InChIKeyBHVFLVYIJYUCIE-UHFFFAOYSA-N
MW302.22 g/mol
LogP3.04
Rot. Bonds3

About 4-bromo-5-(2,2-dimethylpropylamino)-2-propan-2-ylpyridazin-3-one

4-bromo-5-(2,2-dimethylpropylamino)-2-propan-2-ylpyridazin-3-one (PubChem CID 114434796) has the molecular formula C12H20BrN3O and a molecular weight of 302.22 g/mol. Its IUPAC name is 4-bromo-5-(2,2-dimethylpropylamino)-2-propan-2-ylpyridazin-3-one.

Molecular Properties

Compound Name4-bromo-5-(2,2-dimethylpropylamino)-2-propan-2-ylpyridazin-3-one
PubChem CID114434796
Molecular FormulaC12H20BrN3O
Molecular Weight302.22 g/mol
Exact Mass301.08
IUPAC Name4-bromo-5-(2,2-dimethylpropylamino)-2-propan-2-ylpyridazin-3-one
SMILESCC(C)n1ncc(NCC(C)(C)C)c(Br)c1=O
InChIInChI=1S/C12H20BrN3O/c1-8(2)16-11(17)10(13)9(6-15-16)14-7-12(3,4)5/h6,8,14H,7H2,1-5H3
InChIKeyBHVFLVYIJYUCIE-UHFFFAOYSA-N
XLogP3.04
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.22
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4-bromo-5-(2,2-dimethylpropylamino)-2-propan-2-ylpyridazin-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-bromo-5-[(2-ethyl-2-hydroxybutyl)amino]-2-propan-2-ylpyridazin-3-one
CID 114439279
4-bromo-5-[(2,2-difluoro-3-hydroxypropyl)amino]-2-propan-2-ylpyridazin-3-one
CID 106177976
4-bromo-2-propan-2-yl-5-(prop-2-ynylamino)pyridazin-3-one
CID 114436905
N-[1-[(5-bromo-6-oxo-1-propan-2-ylpyridazin-4-yl)amino]-2-methylpropan-2-yl]methanesulfonamide
CID 114438205
5-(3-aminopropylamino)-4-bromo-2-propan-2-ylpyridazin-3-one
CID 114444481
4-bromo-2-propan-2-yl-5-(5,5,5-trifluoropentylamino)pyridazin-3-one
CID 114440849
4-bromo-5-[(1-methylsulfanylcyclopropyl)methylamino]-2-propan-2-ylpyridazin-3-one
CID 114116816
4-bromo-5-(4-methoxybutylamino)-2-propan-2-ylpyridazin-3-one
CID 114436294
4-bromo-5-[(4-chlorophenyl)methylamino]-2-propan-2-ylpyridazin-3-one
CID 114431125
4-bromo-2-propan-2-yl-5-(2-pyrrolidin-1-ylethylamino)pyridazin-3-one
CID 114437350
4-bromo-5-(3-methylsulfonylpropylamino)-2-propan-2-ylpyridazin-3-one
CID 114434481
4-bromo-2-propan-2-yl-5-[2-(2,2,2-trifluoroethoxy)ethylamino]pyridazin-3-one
CID 114438165

Frequently Asked Questions

What is the IUPAC name of 4-bromo-5-(2,2-dimethylpropylamino)-2-propan-2-ylpyridazin-3-one?
The IUPAC name of 4-bromo-5-(2,2-dimethylpropylamino)-2-propan-2-ylpyridazin-3-one (CID 114434796) is 4-bromo-5-(2,2-dimethylpropylamino)-2-propan-2-ylpyridazin-3-one.
What is the SMILES notation for 4-bromo-5-(2,2-dimethylpropylamino)-2-propan-2-ylpyridazin-3-one?
The canonical SMILES for 4-bromo-5-(2,2-dimethylpropylamino)-2-propan-2-ylpyridazin-3-one is CC(C)n1ncc(NCC(C)(C)C)c(Br)c1=O.
What is the InChIKey of 4-bromo-5-(2,2-dimethylpropylamino)-2-propan-2-ylpyridazin-3-one?
The InChIKey is BHVFLVYIJYUCIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20BrN3O/c1-8(2)16-11(17)10(13)9(6-15-16)14-7-12(3,4)5/h6,8,14H,7H2,1-5H3.
What are the key properties of 4-bromo-5-(2,2-dimethylpropylamino)-2-propan-2-ylpyridazin-3-one?
4-bromo-5-(2,2-dimethylpropylamino)-2-propan-2-ylpyridazin-3-one has a molecular weight of 302.22 g/mol, XLogP of 3.04, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-5-(2,2-dimethylpropylamino)-2-propan-2-ylpyridazin-3-one is sourced from PubChem (CID 114434796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).