4-bromo-5-[(3-ethylthiophen-2-yl)methylamino]-2-propylpyridazin-3-one

C14H18BrN3OS — CID 114440240

IUPAC4-bromo-5-[(3-ethylthiophen-2-yl)methylamino]-2-propylpyridazin-3-one
SMILESCCCn1ncc(NCc2sccc2CC)c(Br)c1=O
InChIInChI=1S/C14H18BrN3OS/c1-3-6-18-14(19)13(15)11(8-17-18)16-9-12-10(4-2)5-7-20-12/h5,7-8,16H,3-4,6,9H2,1-2H3
InChIKeyXWGIMICKUAJZJL-UHFFFAOYSA-N
MW356.29 g/mol
LogP3.65
Rot. Bonds6

About 4-bromo-5-[(3-ethylthiophen-2-yl)methylamino]-2-propylpyridazin-3-one

4-bromo-5-[(3-ethylthiophen-2-yl)methylamino]-2-propylpyridazin-3-one (PubChem CID 114440240) has the molecular formula C14H18BrN3OS and a molecular weight of 356.29 g/mol. Its IUPAC name is 4-bromo-5-[(3-ethylthiophen-2-yl)methylamino]-2-propylpyridazin-3-one.

Molecular Properties

Compound Name4-bromo-5-[(3-ethylthiophen-2-yl)methylamino]-2-propylpyridazin-3-one
PubChem CID114440240
Molecular FormulaC14H18BrN3OS
Molecular Weight356.29 g/mol
Exact Mass355.04
IUPAC Name4-bromo-5-[(3-ethylthiophen-2-yl)methylamino]-2-propylpyridazin-3-one
SMILESCCCn1ncc(NCc2sccc2CC)c(Br)c1=O
InChIInChI=1S/C14H18BrN3OS/c1-3-6-18-14(19)13(15)11(8-17-18)16-9-12-10(4-2)5-7-20-12/h5,7-8,16H,3-4,6,9H2,1-2H3
InChIKeyXWGIMICKUAJZJL-UHFFFAOYSA-N
XLogP3.65
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.29
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-bromo-5-[(2-chlorophenyl)methylamino]-2-propylpyridazin-3-one
CID 114432195
4-bromo-5-[(2,5-difluorophenyl)methylamino]-2-propylpyridazin-3-one
CID 114438013
4-bromo-5-[(1-methylpyrazol-4-yl)methylamino]-2-propylpyridazin-3-one
CID 114435162
4-bromo-2-propyl-5-(1H-pyrazol-5-ylmethylamino)pyridazin-3-one
CID 114435100
5-[(2-amino-2-ethylbutyl)amino]-4-bromo-2-propylpyridazin-3-one
CID 114446777
4-bromo-5-[(3-bromothiophen-2-yl)methylamino]-2-prop-2-ynylpyridazin-3-one
CID 114440356
5-[(3-bromothiophen-2-yl)methylamino]-2-butyl-4-chloropyridazin-3-one
CID 114440350
4-bromo-5-[(3-fluorophenyl)methylamino]-2-propylpyridazin-3-one
CID 114432815
4-bromo-2-propyl-5-[2-(propylamino)ethylamino]pyridazin-3-one
CID 114444606
4-bromo-5-[2-(5-bromothiophen-2-yl)ethylamino]-2-propylpyridazin-3-one
CID 106049014
4-bromo-5-[(1-hydroxy-4-methylcyclohexyl)methylamino]-2-propylpyridazin-3-one
CID 114439333
4-bromo-2-ethyl-5-[(2-ethylphenyl)methylamino]pyridazin-3-one
CID 114439016

Frequently Asked Questions

What is the IUPAC name of 4-bromo-5-[(3-ethylthiophen-2-yl)methylamino]-2-propylpyridazin-3-one?
The IUPAC name of 4-bromo-5-[(3-ethylthiophen-2-yl)methylamino]-2-propylpyridazin-3-one (CID 114440240) is 4-bromo-5-[(3-ethylthiophen-2-yl)methylamino]-2-propylpyridazin-3-one.
What is the SMILES notation for 4-bromo-5-[(3-ethylthiophen-2-yl)methylamino]-2-propylpyridazin-3-one?
The canonical SMILES for 4-bromo-5-[(3-ethylthiophen-2-yl)methylamino]-2-propylpyridazin-3-one is CCCn1ncc(NCc2sccc2CC)c(Br)c1=O.
What is the InChIKey of 4-bromo-5-[(3-ethylthiophen-2-yl)methylamino]-2-propylpyridazin-3-one?
The InChIKey is XWGIMICKUAJZJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrN3OS/c1-3-6-18-14(19)13(15)11(8-17-18)16-9-12-10(4-2)5-7-20-12/h5,7-8,16H,3-4,6,9H2,1-2H3.
What are the key properties of 4-bromo-5-[(3-ethylthiophen-2-yl)methylamino]-2-propylpyridazin-3-one?
4-bromo-5-[(3-ethylthiophen-2-yl)methylamino]-2-propylpyridazin-3-one has a molecular weight of 356.29 g/mol, XLogP of 3.65, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-5-[(3-ethylthiophen-2-yl)methylamino]-2-propylpyridazin-3-one is sourced from PubChem (CID 114440240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).