5-[(3-bromothiophen-2-yl)methylamino]-2-butyl-4-chloropyridazin-3-one

C13H15BrClN3OS — CID 114440350

IUPAC5-[(3-bromothiophen-2-yl)methylamino]-2-butyl-4-chloropyridazin-3-one
SMILESCCCCn1ncc(NCc2sccc2Br)c(Cl)c1=O
InChIInChI=1S/C13H15BrClN3OS/c1-2-3-5-18-13(19)12(15)10(7-17-18)16-8-11-9(14)4-6-20-11/h4,6-7,16H,2-3,5,8H2,1H3
InChIKeyVSMHURQPQGIUMZ-UHFFFAOYSA-N
MW376.71 g/mol
LogP4.13
Rot. Bonds6

About 5-[(3-bromothiophen-2-yl)methylamino]-2-butyl-4-chloropyridazin-3-one

5-[(3-bromothiophen-2-yl)methylamino]-2-butyl-4-chloropyridazin-3-one (PubChem CID 114440350) has the molecular formula C13H15BrClN3OS and a molecular weight of 376.71 g/mol. Its IUPAC name is 5-[(3-bromothiophen-2-yl)methylamino]-2-butyl-4-chloropyridazin-3-one.

Molecular Properties

Compound Name5-[(3-bromothiophen-2-yl)methylamino]-2-butyl-4-chloropyridazin-3-one
PubChem CID114440350
Molecular FormulaC13H15BrClN3OS
Molecular Weight376.71 g/mol
Exact Mass374.98
IUPAC Name5-[(3-bromothiophen-2-yl)methylamino]-2-butyl-4-chloropyridazin-3-one
SMILESCCCCn1ncc(NCc2sccc2Br)c(Cl)c1=O
InChIInChI=1S/C13H15BrClN3OS/c1-2-3-5-18-13(19)12(15)10(7-17-18)16-8-11-9(14)4-6-20-11/h4,6-7,16H,2-3,5,8H2,1H3
InChIKeyVSMHURQPQGIUMZ-UHFFFAOYSA-N
XLogP4.13
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.71
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-[(3-bromothiophen-2-yl)methylamino]-4-chloro-2-prop-2-enylpyridazin-3-one
CID 114440359
4-[[(1-butyl-5-chloro-6-oxopyridazin-4-yl)amino]methyl]-3H-1,3-thiazol-2-one
CID 106382216
2-butyl-4-chloro-5-(pentylamino)pyridazin-3-one
CID 114432168
2-butyl-4-chloro-5-(2-hydroxyethylamino)pyridazin-3-one
CID 114432696
2-butyl-4-chloro-5-[2-(methylamino)ethylamino]pyridazin-3-one
CID 114444552
2-butyl-4-chloro-5-[(3-methylphenyl)methylamino]pyridazin-3-one
CID 114433970
2-butyl-4-chloro-5-(3,3,3-trifluoropropylamino)pyridazin-3-one
CID 114437610
4-bromo-5-[(3-ethylthiophen-2-yl)methylamino]-2-propylpyridazin-3-one
CID 114440240
5-(3-aminopropylamino)-2-butyl-4-chloropyridazin-3-one
CID 114444467
5-[(3-bromothiophen-2-yl)methylamino]-4-chloro-2-(4-nitrophenyl)pyridazin-3-one
CID 133284598
2-butyl-4-chloro-5-[(2-methyl-2-methylsulfanylpropyl)amino]pyridazin-3-one
CID 114442319
2-butyl-4-chloro-5-[(3-ethyl-2-hydroxypentyl)amino]pyridazin-3-one
CID 106287447

Frequently Asked Questions

What is the IUPAC name of 5-[(3-bromothiophen-2-yl)methylamino]-2-butyl-4-chloropyridazin-3-one?
The IUPAC name of 5-[(3-bromothiophen-2-yl)methylamino]-2-butyl-4-chloropyridazin-3-one (CID 114440350) is 5-[(3-bromothiophen-2-yl)methylamino]-2-butyl-4-chloropyridazin-3-one.
What is the SMILES notation for 5-[(3-bromothiophen-2-yl)methylamino]-2-butyl-4-chloropyridazin-3-one?
The canonical SMILES for 5-[(3-bromothiophen-2-yl)methylamino]-2-butyl-4-chloropyridazin-3-one is CCCCn1ncc(NCc2sccc2Br)c(Cl)c1=O.
What is the InChIKey of 5-[(3-bromothiophen-2-yl)methylamino]-2-butyl-4-chloropyridazin-3-one?
The InChIKey is VSMHURQPQGIUMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrClN3OS/c1-2-3-5-18-13(19)12(15)10(7-17-18)16-8-11-9(14)4-6-20-11/h4,6-7,16H,2-3,5,8H2,1H3.
What are the key properties of 5-[(3-bromothiophen-2-yl)methylamino]-2-butyl-4-chloropyridazin-3-one?
5-[(3-bromothiophen-2-yl)methylamino]-2-butyl-4-chloropyridazin-3-one has a molecular weight of 376.71 g/mol, XLogP of 4.13, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-bromothiophen-2-yl)methylamino]-2-butyl-4-chloropyridazin-3-one is sourced from PubChem (CID 114440350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).