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

C13H16BrN3OS — CID 106013419

IUPAC4-bromo-2-ethyl-5-[(5-ethylthiophen-2-yl)methylamino]pyridazin-3-one
SMILESCCc1ccc(CNc2cnn(CC)c(=O)c2Br)s1
InChIInChI=1S/C13H16BrN3OS/c1-3-9-5-6-10(19-9)7-15-11-8-16-17(4-2)13(18)12(11)14/h5-6,8,15H,3-4,7H2,1-2H3
InChIKeyTYVSGJROKMNPLQ-UHFFFAOYSA-N
MW342.26 g/mol
LogP3.26
Rot. Bonds5

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

4-bromo-2-ethyl-5-[(5-ethylthiophen-2-yl)methylamino]pyridazin-3-one (PubChem CID 106013419) has the molecular formula C13H16BrN3OS and a molecular weight of 342.26 g/mol. Its IUPAC name is 4-bromo-2-ethyl-5-[(5-ethylthiophen-2-yl)methylamino]pyridazin-3-one.

Molecular Properties

Compound Name4-bromo-2-ethyl-5-[(5-ethylthiophen-2-yl)methylamino]pyridazin-3-one
PubChem CID106013419
Molecular FormulaC13H16BrN3OS
Molecular Weight342.26 g/mol
Exact Mass341.02
IUPAC Name4-bromo-2-ethyl-5-[(5-ethylthiophen-2-yl)methylamino]pyridazin-3-one
SMILESCCc1ccc(CNc2cnn(CC)c(=O)c2Br)s1
InChIInChI=1S/C13H16BrN3OS/c1-3-9-5-6-10(19-9)7-15-11-8-16-17(4-2)13(18)12(11)14/h5-6,8,15H,3-4,7H2,1-2H3
InChIKeyTYVSGJROKMNPLQ-UHFFFAOYSA-N
XLogP3.26
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.26
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-bromo-2-ethyl-5-[(5-methylthiophen-2-yl)methylamino]pyridazin-3-one
CID 114436760
4-bromo-5-[(5-ethylthiophen-2-yl)methylamino]-2-methylpyridazin-3-one
CID 113235061
4-bromo-2-ethyl-5-[(2-ethylphenyl)methylamino]pyridazin-3-one
CID 114439016
methyl 2-[5-bromo-4-[(5-bromothiophen-2-yl)methylamino]-6-oxopyridazin-1-yl]acetate
CID 114434336
4-bromo-5-[(5-bromothiophen-2-yl)methylamino]-2-(2-hydroxyethyl)pyridazin-3-one
CID 114434340
4-bromo-5-[(4,5-dimethyl-1,3-oxazol-2-yl)methylamino]-2-ethylpyridazin-3-one
CID 106374052
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-bromo-2-ethyl-5-[(3-methyl-2-propan-2-ylbutyl)amino]pyridazin-3-one
CID 102913854
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-bromo-5-[3-(dimethylamino)propylamino]-2-ethylpyridazin-3-one
CID 114432587

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-ethyl-5-[(5-ethylthiophen-2-yl)methylamino]pyridazin-3-one?
The IUPAC name of 4-bromo-2-ethyl-5-[(5-ethylthiophen-2-yl)methylamino]pyridazin-3-one (CID 106013419) is 4-bromo-2-ethyl-5-[(5-ethylthiophen-2-yl)methylamino]pyridazin-3-one.
What is the SMILES notation for 4-bromo-2-ethyl-5-[(5-ethylthiophen-2-yl)methylamino]pyridazin-3-one?
The canonical SMILES for 4-bromo-2-ethyl-5-[(5-ethylthiophen-2-yl)methylamino]pyridazin-3-one is CCc1ccc(CNc2cnn(CC)c(=O)c2Br)s1.
What is the InChIKey of 4-bromo-2-ethyl-5-[(5-ethylthiophen-2-yl)methylamino]pyridazin-3-one?
The InChIKey is TYVSGJROKMNPLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrN3OS/c1-3-9-5-6-10(19-9)7-15-11-8-16-17(4-2)13(18)12(11)14/h5-6,8,15H,3-4,7H2,1-2H3.
What are the key properties of 4-bromo-2-ethyl-5-[(5-ethylthiophen-2-yl)methylamino]pyridazin-3-one?
4-bromo-2-ethyl-5-[(5-ethylthiophen-2-yl)methylamino]pyridazin-3-one has a molecular weight of 342.26 g/mol, XLogP of 3.26, 5 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-ethylthiophen-2-yl)methylamino]pyridazin-3-one is sourced from PubChem (CID 106013419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).