4-bromo-2-ethyl-5-(3-phenoxypropylamino)pyridazin-3-one

C15H18BrN3O2 — CID 114437016

IUPAC4-bromo-2-ethyl-5-(3-phenoxypropylamino)pyridazin-3-one
SMILESCCn1ncc(NCCCOc2ccccc2)c(Br)c1=O
InChIInChI=1S/C15H18BrN3O2/c1-2-19-15(20)14(16)13(11-18-19)17-9-6-10-21-12-7-4-3-5-8-12/h3-5,7-8,11,17H,2,6,9-10H2,1H3
InChIKeyBXJPHWUAGLBZAZ-UHFFFAOYSA-N
MW352.23 g/mol
LogP2.91
Rot. Bonds7

About 4-bromo-2-ethyl-5-(3-phenoxypropylamino)pyridazin-3-one

4-bromo-2-ethyl-5-(3-phenoxypropylamino)pyridazin-3-one (PubChem CID 114437016) has the molecular formula C15H18BrN3O2 and a molecular weight of 352.23 g/mol. Its IUPAC name is 4-bromo-2-ethyl-5-(3-phenoxypropylamino)pyridazin-3-one.

Molecular Properties

Compound Name4-bromo-2-ethyl-5-(3-phenoxypropylamino)pyridazin-3-one
PubChem CID114437016
Molecular FormulaC15H18BrN3O2
Molecular Weight352.23 g/mol
Exact Mass351.06
IUPAC Name4-bromo-2-ethyl-5-(3-phenoxypropylamino)pyridazin-3-one
SMILESCCn1ncc(NCCCOc2ccccc2)c(Br)c1=O
InChIInChI=1S/C15H18BrN3O2/c1-2-19-15(20)14(16)13(11-18-19)17-9-6-10-21-12-7-4-3-5-8-12/h3-5,7-8,11,17H,2,6,9-10H2,1H3
InChIKeyBXJPHWUAGLBZAZ-UHFFFAOYSA-N
XLogP2.91
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.23
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-bromo-5-[3-(dimethylamino)propylamino]-2-ethylpyridazin-3-one
CID 114432587
4-bromo-5-[3-(4-methoxyphenoxy)propylamino]-2-methylpyridazin-3-one
CID 133303798
4-bromo-2-ethyl-5-[(2-ethylphenyl)methylamino]pyridazin-3-one
CID 114439016
4-bromo-2-ethyl-5-[2-(2,2,2-trifluoroethoxy)ethylamino]pyridazin-3-one
CID 114438163
4-bromo-2-ethyl-5-(2,2,3-trimethylbutylamino)pyridazin-3-one
CID 114100754
ethyl 3-[(5-bromo-1-ethyl-6-oxopyridazin-4-yl)amino]propanoate
CID 114436700
4-bromo-5-[3-(2-hydroxyethoxy)propylamino]-2-propylpyridazin-3-one
CID 106311115
2-[(5-bromo-1-ethyl-6-oxopyridazin-4-yl)amino]ethylurea
CID 114441212
4-bromo-5-(3-phenylpropylamino)-2-prop-2-ynylpyridazin-3-one
CID 114433987
4-[3-[(5-bromo-6-oxo-1-propylpyridazin-4-yl)amino]propoxy]-3-butylbenzoic acid
CID 154478931
4-bromo-2-ethyl-5-[(3-methyl-2-propan-2-ylbutyl)amino]pyridazin-3-one
CID 102913854
4-bromo-2-ethyl-5-[(5-ethylthiophen-2-yl)methylamino]pyridazin-3-one
CID 106013419

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-ethyl-5-(3-phenoxypropylamino)pyridazin-3-one?
The IUPAC name of 4-bromo-2-ethyl-5-(3-phenoxypropylamino)pyridazin-3-one (CID 114437016) is 4-bromo-2-ethyl-5-(3-phenoxypropylamino)pyridazin-3-one.
What is the SMILES notation for 4-bromo-2-ethyl-5-(3-phenoxypropylamino)pyridazin-3-one?
The canonical SMILES for 4-bromo-2-ethyl-5-(3-phenoxypropylamino)pyridazin-3-one is CCn1ncc(NCCCOc2ccccc2)c(Br)c1=O.
What is the InChIKey of 4-bromo-2-ethyl-5-(3-phenoxypropylamino)pyridazin-3-one?
The InChIKey is BXJPHWUAGLBZAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18BrN3O2/c1-2-19-15(20)14(16)13(11-18-19)17-9-6-10-21-12-7-4-3-5-8-12/h3-5,7-8,11,17H,2,6,9-10H2,1H3.
What are the key properties of 4-bromo-2-ethyl-5-(3-phenoxypropylamino)pyridazin-3-one?
4-bromo-2-ethyl-5-(3-phenoxypropylamino)pyridazin-3-one has a molecular weight of 352.23 g/mol, XLogP of 2.91, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-ethyl-5-(3-phenoxypropylamino)pyridazin-3-one is sourced from PubChem (CID 114437016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).