4-bromo-5-[3-(2-methoxyethoxymethyl)pyrrolidin-1-yl]-2-methylpyridazin-3-one

C13H20BrN3O3 — CID 133331956

IUPAC4-bromo-5-[3-(2-methoxyethoxymethyl)pyrrolidin-1-yl]-2-methylpyridazin-3-one
SMILESCOCCOCC1CCN(c2cnn(C)c(=O)c2Br)C1
InChIInChI=1S/C13H20BrN3O3/c1-16-13(18)12(14)11(7-15-16)17-4-3-10(8-17)9-20-6-5-19-2/h7,10H,3-6,8-9H2,1-2H3
InChIKeyKSKWUZFEWOTOOF-UHFFFAOYSA-N
MW346.23 g/mol
LogP1.03
Rot. Bonds6

About 4-bromo-5-[3-(2-methoxyethoxymethyl)pyrrolidin-1-yl]-2-methylpyridazin-3-one

4-bromo-5-[3-(2-methoxyethoxymethyl)pyrrolidin-1-yl]-2-methylpyridazin-3-one (PubChem CID 133331956) has the molecular formula C13H20BrN3O3 and a molecular weight of 346.23 g/mol. Its IUPAC name is 4-bromo-5-[3-(2-methoxyethoxymethyl)pyrrolidin-1-yl]-2-methylpyridazin-3-one.

Molecular Properties

Compound Name4-bromo-5-[3-(2-methoxyethoxymethyl)pyrrolidin-1-yl]-2-methylpyridazin-3-one
PubChem CID133331956
Molecular FormulaC13H20BrN3O3
Molecular Weight346.23 g/mol
Exact Mass345.07
IUPAC Name4-bromo-5-[3-(2-methoxyethoxymethyl)pyrrolidin-1-yl]-2-methylpyridazin-3-one
SMILESCOCCOCC1CCN(c2cnn(C)c(=O)c2Br)C1
InChIInChI=1S/C13H20BrN3O3/c1-16-13(18)12(14)11(7-15-16)17-4-3-10(8-17)9-20-6-5-19-2/h7,10H,3-6,8-9H2,1-2H3
InChIKeyKSKWUZFEWOTOOF-UHFFFAOYSA-N
XLogP1.03
TPSA56.59 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.23
LogP ≤ 51.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 4-bromo-5-[3-(2-methoxyethoxymethyl)pyrrolidin-1-yl]-2-methylpyridazin-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-2-(2-methoxyethyl)-5-[3-(methylaminomethyl)pyrrolidin-1-yl]pyridazin-3-one
CID 114444913
5-[4-(2-aminoethyl)piperidin-1-yl]-4-bromo-2-methylpyridazin-3-one
CID 114445498
methyl (3S)-1-(5-bromo-1-methyl-6-oxopyridazin-4-yl)piperidine-3-carboxylate
CID 133326755
4-chloro-5-[(3S)-3-(hydroxymethyl)pyrrolidin-1-yl]-2-methylpyridazin-3-one
CID 129352579
1-(5-bromo-1-methyl-6-oxopyridazin-4-yl)piperidine-3-carboxamide
CID 133302913
5-(3-amino-4-methylpiperidin-1-yl)-4-bromo-2-(2-methoxyethyl)pyridazin-3-one
CID 114445372
4-bromo-2-methyl-5-[3-(triazol-1-ylmethyl)piperidin-1-yl]pyridazin-3-one
CID 127640043
4-bromo-2-methyl-5-piperidin-1-ylpyridazin-3-one
CID 28693448
4-chloro-2-(2-methoxyethyl)-5-[3-(methylaminomethyl)pyrrolidin-1-yl]pyridazin-3-one
CID 114444903
4-bromo-5-[3-(3,4-dichlorophenoxy)pyrrolidin-1-yl]-2-methylpyridazin-3-one
CID 133362036
4-[3-(2-methoxyethoxymethyl)pyrrolidin-1-yl]-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile
CID 133331953
2-[3-(2-methoxyethoxymethyl)pyrrolidin-1-yl]-5-methyl-1,3,4-thiadiazole
CID 133331896

Frequently Asked Questions

What is the IUPAC name of 4-bromo-5-[3-(2-methoxyethoxymethyl)pyrrolidin-1-yl]-2-methylpyridazin-3-one?
The IUPAC name of 4-bromo-5-[3-(2-methoxyethoxymethyl)pyrrolidin-1-yl]-2-methylpyridazin-3-one (CID 133331956) is 4-bromo-5-[3-(2-methoxyethoxymethyl)pyrrolidin-1-yl]-2-methylpyridazin-3-one.
What is the SMILES notation for 4-bromo-5-[3-(2-methoxyethoxymethyl)pyrrolidin-1-yl]-2-methylpyridazin-3-one?
The canonical SMILES for 4-bromo-5-[3-(2-methoxyethoxymethyl)pyrrolidin-1-yl]-2-methylpyridazin-3-one is COCCOCC1CCN(c2cnn(C)c(=O)c2Br)C1.
What is the InChIKey of 4-bromo-5-[3-(2-methoxyethoxymethyl)pyrrolidin-1-yl]-2-methylpyridazin-3-one?
The InChIKey is KSKWUZFEWOTOOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20BrN3O3/c1-16-13(18)12(14)11(7-15-16)17-4-3-10(8-17)9-20-6-5-19-2/h7,10H,3-6,8-9H2,1-2H3.
What are the key properties of 4-bromo-5-[3-(2-methoxyethoxymethyl)pyrrolidin-1-yl]-2-methylpyridazin-3-one?
4-bromo-5-[3-(2-methoxyethoxymethyl)pyrrolidin-1-yl]-2-methylpyridazin-3-one has a molecular weight of 346.23 g/mol, XLogP of 1.03, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-5-[3-(2-methoxyethoxymethyl)pyrrolidin-1-yl]-2-methylpyridazin-3-one is sourced from PubChem (CID 133331956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).