4-bromo-2-methyl-5-[4-[(2-methylphenyl)methyl]piperazin-1-yl]pyridazin-3-one

C17H21BrN4O — CID 155544430

IUPAC4-bromo-2-methyl-5-[4-[(2-methylphenyl)methyl]piperazin-1-yl]pyridazin-3-one
SMILESCc1ccccc1CN1CCN(c2cnn(C)c(=O)c2Br)CC1
InChIInChI=1S/C17H21BrN4O/c1-13-5-3-4-6-14(13)12-21-7-9-22(10-8-21)15-11-19-20(2)17(23)16(15)18/h3-6,11H,7-10,12H2,1-2H3
InChIKeyJPLXJQLVLADMAX-UHFFFAOYSA-N
MW377.29 g/mol
LogP2.17
Rot. Bonds3

About 4-bromo-2-methyl-5-[4-[(2-methylphenyl)methyl]piperazin-1-yl]pyridazin-3-one

4-bromo-2-methyl-5-[4-[(2-methylphenyl)methyl]piperazin-1-yl]pyridazin-3-one (PubChem CID 155544430) has the molecular formula C17H21BrN4O and a molecular weight of 377.29 g/mol. Its IUPAC name is 4-bromo-2-methyl-5-[4-[(2-methylphenyl)methyl]piperazin-1-yl]pyridazin-3-one.

Molecular Properties

Compound Name4-bromo-2-methyl-5-[4-[(2-methylphenyl)methyl]piperazin-1-yl]pyridazin-3-one
PubChem CID155544430
Molecular FormulaC17H21BrN4O
Molecular Weight377.29 g/mol
Exact Mass376.09
IUPAC Name4-bromo-2-methyl-5-[4-[(2-methylphenyl)methyl]piperazin-1-yl]pyridazin-3-one
SMILESCc1ccccc1CN1CCN(c2cnn(C)c(=O)c2Br)CC1
InChIInChI=1S/C17H21BrN4O/c1-13-5-3-4-6-14(13)12-21-7-9-22(10-8-21)15-11-19-20(2)17(23)16(15)18/h3-6,11H,7-10,12H2,1-2H3
InChIKeyJPLXJQLVLADMAX-UHFFFAOYSA-N
XLogP2.17
TPSA41.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.29
LogP ≤ 52.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-bromo-2-methyl-5-[4-(thiophen-2-ylmethyl)piperazin-1-yl]pyridazin-3-one
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CID 138484498
4-bromo-2-methyl-5-piperidin-1-ylpyridazin-3-one
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1-[(5-cyclopropyl-1-methylpyrazol-4-yl)methyl]-4-[(2-methylphenyl)methyl]piperazine
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4-bromo-2-methyl-5-[[2-(morpholin-4-ylmethyl)phenyl]methylamino]pyridazin-3-one
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1-[4-(5-bromo-1-methyl-6-oxopyridazin-4-yl)piperazin-1-yl]-2-pyrrolidin-1-ylethane-1,2-dione
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4-bromo-2-methyl-5-[4-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperazin-1-yl]pyridazin-3-one
CID 86942820
4-bromo-2-methyl-5-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]pyridazin-3-one
CID 133302857
(4,5-dibromo-1H-pyrazol-3-yl)-[4-[(2-methylphenyl)methyl]piperazin-1-yl]methanone
CID 19514929

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-methyl-5-[4-[(2-methylphenyl)methyl]piperazin-1-yl]pyridazin-3-one?
The IUPAC name of 4-bromo-2-methyl-5-[4-[(2-methylphenyl)methyl]piperazin-1-yl]pyridazin-3-one (CID 155544430) is 4-bromo-2-methyl-5-[4-[(2-methylphenyl)methyl]piperazin-1-yl]pyridazin-3-one.
What is the SMILES notation for 4-bromo-2-methyl-5-[4-[(2-methylphenyl)methyl]piperazin-1-yl]pyridazin-3-one?
The canonical SMILES for 4-bromo-2-methyl-5-[4-[(2-methylphenyl)methyl]piperazin-1-yl]pyridazin-3-one is Cc1ccccc1CN1CCN(c2cnn(C)c(=O)c2Br)CC1.
What is the InChIKey of 4-bromo-2-methyl-5-[4-[(2-methylphenyl)methyl]piperazin-1-yl]pyridazin-3-one?
The InChIKey is JPLXJQLVLADMAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21BrN4O/c1-13-5-3-4-6-14(13)12-21-7-9-22(10-8-21)15-11-19-20(2)17(23)16(15)18/h3-6,11H,7-10,12H2,1-2H3.
What are the key properties of 4-bromo-2-methyl-5-[4-[(2-methylphenyl)methyl]piperazin-1-yl]pyridazin-3-one?
4-bromo-2-methyl-5-[4-[(2-methylphenyl)methyl]piperazin-1-yl]pyridazin-3-one has a molecular weight of 377.29 g/mol, XLogP of 2.17, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-methyl-5-[4-[(2-methylphenyl)methyl]piperazin-1-yl]pyridazin-3-one is sourced from PubChem (CID 155544430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).