4-bromo-2-methyl-5-pyrrolidin-1-ylpyridazin-3-one

C9H12BrN3O — CID 28693452

IUPAC4-bromo-2-methyl-5-pyrrolidin-1-ylpyridazin-3-one
SMILESCn1ncc(N2CCCC2)c(Br)c1=O
InChIInChI=1S/C9H12BrN3O/c1-12-9(14)8(10)7(6-11-12)13-4-2-3-5-13/h6H,2-5H2,1H3
InChIKeyDZFLGRSXOYIPMO-UHFFFAOYSA-N
MW258.12 g/mol
LogP1.14
Rot. Bonds1

About 4-bromo-2-methyl-5-pyrrolidin-1-ylpyridazin-3-one

4-bromo-2-methyl-5-pyrrolidin-1-ylpyridazin-3-one (PubChem CID 28693452) has the molecular formula C9H12BrN3O and a molecular weight of 258.12 g/mol. Its IUPAC name is 4-bromo-2-methyl-5-pyrrolidin-1-ylpyridazin-3-one.

Molecular Properties

Compound Name4-bromo-2-methyl-5-pyrrolidin-1-ylpyridazin-3-one
PubChem CID28693452
Molecular FormulaC9H12BrN3O
Molecular Weight258.12 g/mol
Exact Mass257.02
IUPAC Name4-bromo-2-methyl-5-pyrrolidin-1-ylpyridazin-3-one
SMILESCn1ncc(N2CCCC2)c(Br)c1=O
InChIInChI=1S/C9H12BrN3O/c1-12-9(14)8(10)7(6-11-12)13-4-2-3-5-13/h6H,2-5H2,1H3
InChIKeyDZFLGRSXOYIPMO-UHFFFAOYSA-N
XLogP1.14
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.12
LogP ≤ 51.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 4-bromo-2-methyl-5-pyrrolidin-1-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

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-methyl-5-pyrrolidin-1-ylpyridazin-3-one?
The IUPAC name of 4-bromo-2-methyl-5-pyrrolidin-1-ylpyridazin-3-one (CID 28693452) is 4-bromo-2-methyl-5-pyrrolidin-1-ylpyridazin-3-one.
What is the SMILES notation for 4-bromo-2-methyl-5-pyrrolidin-1-ylpyridazin-3-one?
The canonical SMILES for 4-bromo-2-methyl-5-pyrrolidin-1-ylpyridazin-3-one is Cn1ncc(N2CCCC2)c(Br)c1=O.
What is the InChIKey of 4-bromo-2-methyl-5-pyrrolidin-1-ylpyridazin-3-one?
The InChIKey is DZFLGRSXOYIPMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12BrN3O/c1-12-9(14)8(10)7(6-11-12)13-4-2-3-5-13/h6H,2-5H2,1H3.
What are the key properties of 4-bromo-2-methyl-5-pyrrolidin-1-ylpyridazin-3-one?
4-bromo-2-methyl-5-pyrrolidin-1-ylpyridazin-3-one has a molecular weight of 258.12 g/mol, XLogP of 1.14, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-methyl-5-pyrrolidin-1-ylpyridazin-3-one is sourced from PubChem (CID 28693452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).