4-bromo-2-ethyl-5-[(5-methylthiophen-2-yl)methylamino]pyridazin-3-one

C12H14BrN3OS — CID 114436760

IUPAC4-bromo-2-ethyl-5-[(5-methylthiophen-2-yl)methylamino]pyridazin-3-one
SMILESCCn1ncc(NCc2ccc(C)s2)c(Br)c1=O
InChIInChI=1S/C12H14BrN3OS/c1-3-16-12(17)11(13)10(7-15-16)14-6-9-5-4-8(2)18-9/h4-5,7,14H,3,6H2,1-2H3
InChIKeyIOBLLVACKSOKNL-UHFFFAOYSA-N
MW328.24 g/mol
LogP3.01
Rot. Bonds4

About 4-bromo-2-ethyl-5-[(5-methylthiophen-2-yl)methylamino]pyridazin-3-one

4-bromo-2-ethyl-5-[(5-methylthiophen-2-yl)methylamino]pyridazin-3-one (PubChem CID 114436760) has the molecular formula C12H14BrN3OS and a molecular weight of 328.24 g/mol. Its IUPAC name is 4-bromo-2-ethyl-5-[(5-methylthiophen-2-yl)methylamino]pyridazin-3-one.

Molecular Properties

Compound Name4-bromo-2-ethyl-5-[(5-methylthiophen-2-yl)methylamino]pyridazin-3-one
PubChem CID114436760
Molecular FormulaC12H14BrN3OS
Molecular Weight328.24 g/mol
Exact Mass327.00
IUPAC Name4-bromo-2-ethyl-5-[(5-methylthiophen-2-yl)methylamino]pyridazin-3-one
SMILESCCn1ncc(NCc2ccc(C)s2)c(Br)c1=O
InChIInChI=1S/C12H14BrN3OS/c1-3-16-12(17)11(13)10(7-15-16)14-6-9-5-4-8(2)18-9/h4-5,7,14H,3,6H2,1-2H3
InChIKeyIOBLLVACKSOKNL-UHFFFAOYSA-N
XLogP3.01
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.24
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-bromo-2-ethyl-5-[(5-ethylthiophen-2-yl)methylamino]pyridazin-3-one
CID 106013419
4-bromo-2-ethyl-5-[(2-ethylphenyl)methylamino]pyridazin-3-one
CID 114439016
4-bromo-5-[(4,5-dimethyl-1,3-oxazol-2-yl)methylamino]-2-ethylpyridazin-3-one
CID 106374052
4-bromo-5-[(5-ethylthiophen-2-yl)methylamino]-2-methylpyridazin-3-one
CID 113235061
4-bromo-5-[(5-bromothiophen-2-yl)methylamino]-2-(2-hydroxyethyl)pyridazin-3-one
CID 114434340
methyl 2-[5-bromo-4-[(5-bromothiophen-2-yl)methylamino]-6-oxopyridazin-1-yl]acetate
CID 114434336
4-bromo-2-ethyl-5-[2-(ethylamino)ethylamino]pyridazin-3-one
CID 114444572
4-bromo-2-ethyl-5-(2,2,3-trimethylbutylamino)pyridazin-3-one
CID 114100754
4-chloro-2-methyl-5-[(5-methylthiophen-2-yl)methylamino]pyridazin-3-one
CID 47281719
4-bromo-5-[[2-(dimethylamino)-2-methylpropyl]amino]-2-ethylpyridazin-3-one
CID 114436162
4-bromo-5-[(5-chlorothiophen-2-yl)methylamino]-2-methylpyridazin-3-one
CID 113235057
4-chloro-2-[2-(dimethylamino)ethyl]-5-[(5-methylthiophen-2-yl)methylamino]pyridazin-3-one
CID 114436764

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-ethyl-5-[(5-methylthiophen-2-yl)methylamino]pyridazin-3-one?
The IUPAC name of 4-bromo-2-ethyl-5-[(5-methylthiophen-2-yl)methylamino]pyridazin-3-one (CID 114436760) is 4-bromo-2-ethyl-5-[(5-methylthiophen-2-yl)methylamino]pyridazin-3-one.
What is the SMILES notation for 4-bromo-2-ethyl-5-[(5-methylthiophen-2-yl)methylamino]pyridazin-3-one?
The canonical SMILES for 4-bromo-2-ethyl-5-[(5-methylthiophen-2-yl)methylamino]pyridazin-3-one is CCn1ncc(NCc2ccc(C)s2)c(Br)c1=O.
What is the InChIKey of 4-bromo-2-ethyl-5-[(5-methylthiophen-2-yl)methylamino]pyridazin-3-one?
The InChIKey is IOBLLVACKSOKNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrN3OS/c1-3-16-12(17)11(13)10(7-15-16)14-6-9-5-4-8(2)18-9/h4-5,7,14H,3,6H2,1-2H3.
What are the key properties of 4-bromo-2-ethyl-5-[(5-methylthiophen-2-yl)methylamino]pyridazin-3-one?
4-bromo-2-ethyl-5-[(5-methylthiophen-2-yl)methylamino]pyridazin-3-one has a molecular weight of 328.24 g/mol, XLogP of 3.01, 4 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-[(5-methylthiophen-2-yl)methylamino]pyridazin-3-one is sourced from PubChem (CID 114436760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).