4-bromo-5-[3-(3,5-dimethyl-1,2-oxazol-4-yl)propylamino]-2-methylpyridazin-3-one

C13H17BrN4O2 — CID 133347529

IUPAC4-bromo-5-[3-(3,5-dimethyl-1,2-oxazol-4-yl)propylamino]-2-methylpyridazin-3-one
SMILESCc1noc(C)c1CCCNc1cnn(C)c(=O)c1Br
InChIInChI=1S/C13H17BrN4O2/c1-8-10(9(2)20-17-8)5-4-6-15-11-7-16-18(3)13(19)12(11)14/h7,15H,4-6H2,1-3H3
InChIKeyQMQYISLREIYHGG-UHFFFAOYSA-N
MW341.21 g/mol
LogP2.19
Rot. Bonds5

About 4-bromo-5-[3-(3,5-dimethyl-1,2-oxazol-4-yl)propylamino]-2-methylpyridazin-3-one

4-bromo-5-[3-(3,5-dimethyl-1,2-oxazol-4-yl)propylamino]-2-methylpyridazin-3-one (PubChem CID 133347529) has the molecular formula C13H17BrN4O2 and a molecular weight of 341.21 g/mol. Its IUPAC name is 4-bromo-5-[3-(3,5-dimethyl-1,2-oxazol-4-yl)propylamino]-2-methylpyridazin-3-one.

Molecular Properties

Compound Name4-bromo-5-[3-(3,5-dimethyl-1,2-oxazol-4-yl)propylamino]-2-methylpyridazin-3-one
PubChem CID133347529
Molecular FormulaC13H17BrN4O2
Molecular Weight341.21 g/mol
Exact Mass340.05
IUPAC Name4-bromo-5-[3-(3,5-dimethyl-1,2-oxazol-4-yl)propylamino]-2-methylpyridazin-3-one
SMILESCc1noc(C)c1CCCNc1cnn(C)c(=O)c1Br
InChIInChI=1S/C13H17BrN4O2/c1-8-10(9(2)20-17-8)5-4-6-15-11-7-16-18(3)13(19)12(11)14/h7,15H,4-6H2,1-3H3
InChIKeyQMQYISLREIYHGG-UHFFFAOYSA-N
XLogP2.19
TPSA72.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.21
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 4-bromo-5-[3-(3,5-dimethyl-1,2-oxazol-4-yl)propylamino]-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-5-[(3,5-dimethyl-1,2-oxazol-4-yl)methylamino]-2-propylpyridazin-3-one
CID 114439954
4-bromo-2-methyl-5-[3-(1H-1,2,4-triazol-5-yl)propylamino]pyridazin-3-one
CID 113239915
4-bromo-5-[(5-hydroxy-4-methylpentyl)amino]-2-methylpyridazin-3-one
CID 113340114
4-bromo-2-methyl-5-[(5-methyl-1,2,4-oxadiazol-3-yl)methylamino]pyridazin-3-one
CID 113243855
4-bromo-5-(but-3-ynylamino)-2-methylpyridazin-3-one
CID 115625317
4-bromo-5-[3-(2,5-dimethoxyphenyl)propylamino]-2-methylpyridazin-3-one
CID 133403053
4-bromo-2-(cyclopropylmethyl)-5-[(3,5-dimethyl-1,2-oxazol-4-yl)methylamino]pyridazin-3-one
CID 114439956
4-bromo-5-(2-ethoxyethylamino)-2-methylpyridazin-3-one
CID 115624079
4-bromo-5-[3-(4-methoxyphenoxy)propylamino]-2-methylpyridazin-3-one
CID 133303798
5-[2-(azepan-1-yl)ethylamino]-4-bromo-2-methylpyridazin-3-one
CID 115624040
4-bromo-2-methyl-5-[4-(N-methylanilino)butylamino]pyridazin-3-one
CID 133303735
2-bromo-N-[3-(3,5-dimethyl-1,2-oxazol-4-yl)propyl]-4-nitroaniline
CID 133347618

Frequently Asked Questions

What is the IUPAC name of 4-bromo-5-[3-(3,5-dimethyl-1,2-oxazol-4-yl)propylamino]-2-methylpyridazin-3-one?
The IUPAC name of 4-bromo-5-[3-(3,5-dimethyl-1,2-oxazol-4-yl)propylamino]-2-methylpyridazin-3-one (CID 133347529) is 4-bromo-5-[3-(3,5-dimethyl-1,2-oxazol-4-yl)propylamino]-2-methylpyridazin-3-one.
What is the SMILES notation for 4-bromo-5-[3-(3,5-dimethyl-1,2-oxazol-4-yl)propylamino]-2-methylpyridazin-3-one?
The canonical SMILES for 4-bromo-5-[3-(3,5-dimethyl-1,2-oxazol-4-yl)propylamino]-2-methylpyridazin-3-one is Cc1noc(C)c1CCCNc1cnn(C)c(=O)c1Br.
What is the InChIKey of 4-bromo-5-[3-(3,5-dimethyl-1,2-oxazol-4-yl)propylamino]-2-methylpyridazin-3-one?
The InChIKey is QMQYISLREIYHGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrN4O2/c1-8-10(9(2)20-17-8)5-4-6-15-11-7-16-18(3)13(19)12(11)14/h7,15H,4-6H2,1-3H3.
What are the key properties of 4-bromo-5-[3-(3,5-dimethyl-1,2-oxazol-4-yl)propylamino]-2-methylpyridazin-3-one?
4-bromo-5-[3-(3,5-dimethyl-1,2-oxazol-4-yl)propylamino]-2-methylpyridazin-3-one has a molecular weight of 341.21 g/mol, XLogP of 2.19, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-5-[3-(3,5-dimethyl-1,2-oxazol-4-yl)propylamino]-2-methylpyridazin-3-one is sourced from PubChem (CID 133347529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).