2-[2-(4-bromophenyl)-2-oxoethyl]-6-(4-methylsulfanylphenyl)pyridazin-3-one

C19H15BrN2O2S — CID 51044854

IUPAC2-[2-(4-bromophenyl)-2-oxoethyl]-6-(4-methylsulfanylphenyl)pyridazin-3-one
SMILESCSc1ccc(-c2ccc(=O)n(CC(=O)c3ccc(Br)cc3)n2)cc1
InChIInChI=1S/C19H15BrN2O2S/c1-25-16-8-4-13(5-9-16)17-10-11-19(24)22(21-17)12-18(23)14-2-6-15(20)7-3-14/h2-11H,12H2,1H3
InChIKeyCEDAOLRVKNHLPN-UHFFFAOYSA-N
MW415.31 g/mol
LogP4.28
Rot. Bonds5

About 2-[2-(4-bromophenyl)-2-oxoethyl]-6-(4-methylsulfanylphenyl)pyridazin-3-one

2-[2-(4-bromophenyl)-2-oxoethyl]-6-(4-methylsulfanylphenyl)pyridazin-3-one (PubChem CID 51044854) has the molecular formula C19H15BrN2O2S and a molecular weight of 415.31 g/mol. Its IUPAC name is 2-[2-(4-bromophenyl)-2-oxoethyl]-6-(4-methylsulfanylphenyl)pyridazin-3-one.

Molecular Properties

Compound Name2-[2-(4-bromophenyl)-2-oxoethyl]-6-(4-methylsulfanylphenyl)pyridazin-3-one
PubChem CID51044854
Molecular FormulaC19H15BrN2O2S
Molecular Weight415.31 g/mol
Exact Mass414.00
IUPAC Name2-[2-(4-bromophenyl)-2-oxoethyl]-6-(4-methylsulfanylphenyl)pyridazin-3-one
SMILESCSc1ccc(-c2ccc(=O)n(CC(=O)c3ccc(Br)cc3)n2)cc1
InChIInChI=1S/C19H15BrN2O2S/c1-25-16-8-4-13(5-9-16)17-10-11-19(24)22(21-17)12-18(23)14-2-6-15(20)7-3-14/h2-11H,12H2,1H3
InChIKeyCEDAOLRVKNHLPN-UHFFFAOYSA-N
XLogP4.28
TPSA51.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.31
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-[2-(4-bromophenyl)-2-oxoethyl]-6-(4-methylsulfanylphenyl)pyridazin-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2R)-2-[[2-[3-(4-bromophenyl)-6-oxopyridazin-1-yl]acetyl]amino]-4-methylsulfanylbutanoic acid
CID 95395343
2-[2-(1-acetyl-2,3-dihydroindol-5-yl)-2-oxoethyl]-6-(4-bromophenyl)pyridazin-3-one
CID 52900337
2-(4-bromo-3,5-dimethylpyrazol-1-yl)-1-(4-methylsulfanylphenyl)ethanone
CID 62129406
6-(4-bromophenyl)-2-(2-oxo-2-pyrrolidin-1-ylethyl)pyridazin-3-one
CID 7663524
N-(4-methylsulfanylphenyl)-2-(6-oxo-3-pyridin-4-ylpyridazin-1-yl)acetamide
CID 121052732
(2R,3R)-3-methyl-2-[[2-[3-(4-methylsulfanylphenyl)-6-oxopyridazin-1-yl]acetyl]amino]pentanoic acid
CID 95395022
(2S)-2-[[2-[3-(4-methylsulfanylphenyl)-6-oxopyridazin-1-yl]acetyl]amino]-3-phenylpropanoic acid
CID 52901301
2-[3-(4-methoxyphenyl)-6-oxopyridazin-1-yl]-N-(4-methylsulfanylphenyl)acetamide
CID 121050323
N-(4-methoxyphenyl)-2-[3-(4-methylsulfanylphenyl)-6-oxopyridazin-1-yl]acetamide
CID 53370402
2-[3-(4-methylsulfanylphenyl)-6-oxopyridazin-1-yl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)acetamide
CID 56723836
2-[3-(4-methylsulfanylphenyl)-6-oxopyridazin-1-yl]-N-(pyridin-2-ylmethyl)acetamide
CID 52899767
ethyl 4-[[2-[3-(4-bromophenyl)-6-oxopyridazin-1-yl]acetyl]amino]benzoate
CID 41376414

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-bromophenyl)-2-oxoethyl]-6-(4-methylsulfanylphenyl)pyridazin-3-one?
The IUPAC name of 2-[2-(4-bromophenyl)-2-oxoethyl]-6-(4-methylsulfanylphenyl)pyridazin-3-one (CID 51044854) is 2-[2-(4-bromophenyl)-2-oxoethyl]-6-(4-methylsulfanylphenyl)pyridazin-3-one.
What is the SMILES notation for 2-[2-(4-bromophenyl)-2-oxoethyl]-6-(4-methylsulfanylphenyl)pyridazin-3-one?
The canonical SMILES for 2-[2-(4-bromophenyl)-2-oxoethyl]-6-(4-methylsulfanylphenyl)pyridazin-3-one is CSc1ccc(-c2ccc(=O)n(CC(=O)c3ccc(Br)cc3)n2)cc1.
What is the InChIKey of 2-[2-(4-bromophenyl)-2-oxoethyl]-6-(4-methylsulfanylphenyl)pyridazin-3-one?
The InChIKey is CEDAOLRVKNHLPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15BrN2O2S/c1-25-16-8-4-13(5-9-16)17-10-11-19(24)22(21-17)12-18(23)14-2-6-15(20)7-3-14/h2-11H,12H2,1H3.
What are the key properties of 2-[2-(4-bromophenyl)-2-oxoethyl]-6-(4-methylsulfanylphenyl)pyridazin-3-one?
2-[2-(4-bromophenyl)-2-oxoethyl]-6-(4-methylsulfanylphenyl)pyridazin-3-one has a molecular weight of 415.31 g/mol, XLogP of 4.28, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-bromophenyl)-2-oxoethyl]-6-(4-methylsulfanylphenyl)pyridazin-3-one is sourced from PubChem (CID 51044854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).