4-bromo-5-[2-(5-bromothiophen-2-yl)ethylamino]-2-propylpyridazin-3-one

C13H15Br2N3OS — CID 106049014

IUPAC4-bromo-5-[2-(5-bromothiophen-2-yl)ethylamino]-2-propylpyridazin-3-one
SMILESCCCn1ncc(NCCc2ccc(Br)s2)c(Br)c1=O
InChIInChI=1S/C13H15Br2N3OS/c1-2-7-18-13(19)12(15)10(8-17-18)16-6-5-9-3-4-11(14)20-9/h3-4,8,16H,2,5-7H2,1H3
InChIKeyXSVJOUNAFDMWML-UHFFFAOYSA-N
MW421.16 g/mol
LogP3.89
Rot. Bonds6

About 4-bromo-5-[2-(5-bromothiophen-2-yl)ethylamino]-2-propylpyridazin-3-one

4-bromo-5-[2-(5-bromothiophen-2-yl)ethylamino]-2-propylpyridazin-3-one (PubChem CID 106049014) has the molecular formula C13H15Br2N3OS and a molecular weight of 421.16 g/mol. Its IUPAC name is 4-bromo-5-[2-(5-bromothiophen-2-yl)ethylamino]-2-propylpyridazin-3-one.

Molecular Properties

Compound Name4-bromo-5-[2-(5-bromothiophen-2-yl)ethylamino]-2-propylpyridazin-3-one
PubChem CID106049014
Molecular FormulaC13H15Br2N3OS
Molecular Weight421.16 g/mol
Exact Mass418.93
IUPAC Name4-bromo-5-[2-(5-bromothiophen-2-yl)ethylamino]-2-propylpyridazin-3-one
SMILESCCCn1ncc(NCCc2ccc(Br)s2)c(Br)c1=O
InChIInChI=1S/C13H15Br2N3OS/c1-2-7-18-13(19)12(15)10(8-17-18)16-6-5-9-3-4-11(14)20-9/h3-4,8,16H,2,5-7H2,1H3
InChIKeyXSVJOUNAFDMWML-UHFFFAOYSA-N
XLogP3.89
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.16
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-bromo-5-[2-(4-hydroxyphenyl)ethylamino]-2-propylpyridazin-3-one
CID 114434953
4-bromo-2-propyl-5-[2-(propylamino)ethylamino]pyridazin-3-one
CID 114444606
4-bromo-5-[(5-bromothiophen-2-yl)methylamino]-2-(2-hydroxyethyl)pyridazin-3-one
CID 114434340
4-bromo-2-propyl-5-(2-prop-2-ynylsulfanylethylamino)pyridazin-3-one
CID 114187896
5-[(2-amino-2-ethylbutyl)amino]-4-bromo-2-propylpyridazin-3-one
CID 114446777
4-bromo-5-(2-piperidin-1-ylethylamino)-2-propylpyridazin-3-one
CID 114436057
3-[(5-bromo-6-oxo-1-propylpyridazin-4-yl)amino]-N,N-dimethylpropanamide
CID 114434105
3-[(5-bromo-6-oxo-1-propylpyridazin-4-yl)amino]-N-propylpropanamide
CID 114436551
N-[3-[(5-bromo-6-oxo-1-propylpyridazin-4-yl)amino]propyl]methanesulfonamide
CID 106337187
4-bromo-5-(hex-5-ynylamino)-2-propylpyridazin-3-one
CID 106214519
5-(2-aminoethylamino)-4-bromo-2-butylpyridazin-3-one
CID 114444079
4-bromo-5-[[2-(dimethylamino)-2-methylpropyl]amino]-2-propylpyridazin-3-one
CID 114436154

Frequently Asked Questions

What is the IUPAC name of 4-bromo-5-[2-(5-bromothiophen-2-yl)ethylamino]-2-propylpyridazin-3-one?
The IUPAC name of 4-bromo-5-[2-(5-bromothiophen-2-yl)ethylamino]-2-propylpyridazin-3-one (CID 106049014) is 4-bromo-5-[2-(5-bromothiophen-2-yl)ethylamino]-2-propylpyridazin-3-one.
What is the SMILES notation for 4-bromo-5-[2-(5-bromothiophen-2-yl)ethylamino]-2-propylpyridazin-3-one?
The canonical SMILES for 4-bromo-5-[2-(5-bromothiophen-2-yl)ethylamino]-2-propylpyridazin-3-one is CCCn1ncc(NCCc2ccc(Br)s2)c(Br)c1=O.
What is the InChIKey of 4-bromo-5-[2-(5-bromothiophen-2-yl)ethylamino]-2-propylpyridazin-3-one?
The InChIKey is XSVJOUNAFDMWML-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15Br2N3OS/c1-2-7-18-13(19)12(15)10(8-17-18)16-6-5-9-3-4-11(14)20-9/h3-4,8,16H,2,5-7H2,1H3.
What are the key properties of 4-bromo-5-[2-(5-bromothiophen-2-yl)ethylamino]-2-propylpyridazin-3-one?
4-bromo-5-[2-(5-bromothiophen-2-yl)ethylamino]-2-propylpyridazin-3-one has a molecular weight of 421.16 g/mol, XLogP of 3.89, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-5-[2-(5-bromothiophen-2-yl)ethylamino]-2-propylpyridazin-3-one is sourced from PubChem (CID 106049014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).