4-bromo-2-methyl-5-(1-thiophen-3-ylethylamino)pyridazin-3-one

C11H12BrN3OS — CID 114437422

IUPAC4-bromo-2-methyl-5-(1-thiophen-3-ylethylamino)pyridazin-3-one
SMILESCC(Nc1cnn(C)c(=O)c1Br)c1ccsc1
InChIInChI=1S/C11H12BrN3OS/c1-7(8-3-4-17-6-8)14-9-5-13-15(2)11(16)10(9)12/h3-7,14H,1-2H3
InChIKeySMBQIGSKLREGMV-UHFFFAOYSA-N
MW314.21 g/mol
LogP2.78
Rot. Bonds3

About 4-bromo-2-methyl-5-(1-thiophen-3-ylethylamino)pyridazin-3-one

4-bromo-2-methyl-5-(1-thiophen-3-ylethylamino)pyridazin-3-one (PubChem CID 114437422) has the molecular formula C11H12BrN3OS and a molecular weight of 314.21 g/mol. Its IUPAC name is 4-bromo-2-methyl-5-(1-thiophen-3-ylethylamino)pyridazin-3-one.

Molecular Properties

Compound Name4-bromo-2-methyl-5-(1-thiophen-3-ylethylamino)pyridazin-3-one
PubChem CID114437422
Molecular FormulaC11H12BrN3OS
Molecular Weight314.21 g/mol
Exact Mass312.99
IUPAC Name4-bromo-2-methyl-5-(1-thiophen-3-ylethylamino)pyridazin-3-one
SMILESCC(Nc1cnn(C)c(=O)c1Br)c1ccsc1
InChIInChI=1S/C11H12BrN3OS/c1-7(8-3-4-17-6-8)14-9-5-13-15(2)11(16)10(9)12/h3-7,14H,1-2H3
InChIKeySMBQIGSKLREGMV-UHFFFAOYSA-N
XLogP2.78
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.21
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-[1-(4-bromophenyl)ethylamino]-4-chloro-2-methylpyridazin-3-one
CID 115577699
4-bromo-5-(butan-2-ylamino)-2-methylpyridazin-3-one
CID 115623899
4-bromo-2-methyl-5-(2-methylpentan-3-ylamino)pyridazin-3-one
CID 115624134
2-[(5-bromo-1-methyl-6-oxopyridazin-4-yl)amino]-3-methylbutanoic acid
CID 169493711
4-bromo-5-[1-(4-bromophenyl)ethylamino]-2-ethylpyridazin-3-one
CID 114435834
1-methyl-N-(1-thiophen-3-ylethyl)pyrazol-4-amine
CID 62090667
4-bromo-2-methyl-5-(pent-4-yn-2-ylamino)pyridazin-3-one
CID 115658848
4-bromo-5-[1-(4-cyclopentyloxy-3-methoxyphenyl)ethylamino]-2-methylpyridazin-3-one
CID 133303502
4-bromo-5-hydrazinyl-2-methylpyridazin-3-one
CID 114443868
4-bromo-2-methyl-5-[[(2S)-1-(2-methylpropoxy)propan-2-yl]amino]pyridazin-3-one
CID 95624933
4-bromo-5-[(2-hydroxy-2-thiophen-3-ylethyl)amino]-2-propylpyridazin-3-one
CID 106435813
4-bromo-2-methyl-5-[[2-methyl-3-(methylamino)propyl]amino]pyridazin-3-one
CID 114446718

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-methyl-5-(1-thiophen-3-ylethylamino)pyridazin-3-one?
The IUPAC name of 4-bromo-2-methyl-5-(1-thiophen-3-ylethylamino)pyridazin-3-one (CID 114437422) is 4-bromo-2-methyl-5-(1-thiophen-3-ylethylamino)pyridazin-3-one.
What is the SMILES notation for 4-bromo-2-methyl-5-(1-thiophen-3-ylethylamino)pyridazin-3-one?
The canonical SMILES for 4-bromo-2-methyl-5-(1-thiophen-3-ylethylamino)pyridazin-3-one is CC(Nc1cnn(C)c(=O)c1Br)c1ccsc1.
What is the InChIKey of 4-bromo-2-methyl-5-(1-thiophen-3-ylethylamino)pyridazin-3-one?
The InChIKey is SMBQIGSKLREGMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrN3OS/c1-7(8-3-4-17-6-8)14-9-5-13-15(2)11(16)10(9)12/h3-7,14H,1-2H3.
What are the key properties of 4-bromo-2-methyl-5-(1-thiophen-3-ylethylamino)pyridazin-3-one?
4-bromo-2-methyl-5-(1-thiophen-3-ylethylamino)pyridazin-3-one has a molecular weight of 314.21 g/mol, XLogP of 2.78, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-methyl-5-(1-thiophen-3-ylethylamino)pyridazin-3-one is sourced from PubChem (CID 114437422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).