5-bromo-4-[4-[(2-methylphenyl)methyl]-3-oxopiperazin-1-yl]-1H-pyridazin-6-one

C16H17BrN4O2 — CID 138472116

IUPAC5-bromo-4-[4-[(2-methylphenyl)methyl]-3-oxopiperazin-1-yl]-1H-pyridazin-6-one
SMILESCc1ccccc1CN1CCN(c2cn[nH]c(=O)c2Br)CC1=O
InChIInChI=1S/C16H17BrN4O2/c1-11-4-2-3-5-12(11)9-21-7-6-20(10-14(21)22)13-8-18-19-16(23)15(13)17/h2-5,8H,6-7,9-10H2,1H3,(H,19,23)
InChIKeySJIPRCWBNHKBSL-UHFFFAOYSA-N
MW377.24 g/mol
LogP1.69
Rot. Bonds3

About 5-bromo-4-[4-[(2-methylphenyl)methyl]-3-oxopiperazin-1-yl]-1H-pyridazin-6-one

5-bromo-4-[4-[(2-methylphenyl)methyl]-3-oxopiperazin-1-yl]-1H-pyridazin-6-one (PubChem CID 138472116) has the molecular formula C16H17BrN4O2 and a molecular weight of 377.24 g/mol. Its IUPAC name is 5-bromo-4-[4-[(2-methylphenyl)methyl]-3-oxopiperazin-1-yl]-1H-pyridazin-6-one.

Molecular Properties

Compound Name5-bromo-4-[4-[(2-methylphenyl)methyl]-3-oxopiperazin-1-yl]-1H-pyridazin-6-one
PubChem CID138472116
Molecular FormulaC16H17BrN4O2
Molecular Weight377.24 g/mol
Exact Mass376.05
IUPAC Name5-bromo-4-[4-[(2-methylphenyl)methyl]-3-oxopiperazin-1-yl]-1H-pyridazin-6-one
SMILESCc1ccccc1CN1CCN(c2cn[nH]c(=O)c2Br)CC1=O
InChIInChI=1S/C16H17BrN4O2/c1-11-4-2-3-5-12(11)9-21-7-6-20(10-14(21)22)13-8-18-19-16(23)15(13)17/h2-5,8H,6-7,9-10H2,1H3,(H,19,23)
InChIKeySJIPRCWBNHKBSL-UHFFFAOYSA-N
XLogP1.69
TPSA69.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.24
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

Gsk4027
CID 126961735
4-Chloro-5-(3-oxo-4-(2-(trifluoromethyl)benzyl)piperazin-1-yl)pyridazin-3(2H)-one
CID 138471783
5-chloro-4-[4-[(1S)-1-(2-methylphenyl)ethyl]-3-oxopiperazin-1-yl]-1H-pyridazin-6-one
CID 138472351
4-Chloro-5-[4-[(2,6-dimethylphenyl)methyl]-3-oxo-1-piperazinyl]-3(2H)-pyridazinone
CID 138483587
4-Chloro-5-[4-[(2-methylphenyl)methyl]-3-oxo-1-piperazinyl]-3(2H)-pyridazinone
CID 138483781
5-chloro-4-[4-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-3-oxopiperazin-1-yl]-1H-pyridazin-6-one
CID 138483818
4-Bromo-5-(4-(2-methylbenzyl)piperazin-1-yl)pyridazin-3(2H)-one
CID 17466271
4-Bromo-2-methyl-5-[[(3S,5S)-1-methyl-5-phenylpiperidin-3-yl]amino]pyridazin-3-one
CID 132941768
5-bromo-4-[(2R)-2-methyl-4-[(2-methylphenyl)methyl]piperazin-1-yl]-1H-pyridazin-6-one
CID 138471562
6-oxo-4-[3-oxo-4-[[2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-1H-pyridazine-5-carbonitrile
CID 138471823
4-[4-[(2-methylphenyl)methyl]-3-oxopiperazin-1-yl]-5-propan-2-yl-1H-pyridazin-6-one
CID 138472065
4-Bromo-5-[4-[(4-fluoro-2-methylphenyl)methyl]-1-piperazinyl]-3(2H)-pyridazinone
CID 138472335

Frequently Asked Questions

What is the IUPAC name of 5-bromo-4-[4-[(2-methylphenyl)methyl]-3-oxopiperazin-1-yl]-1H-pyridazin-6-one?
The IUPAC name of 5-bromo-4-[4-[(2-methylphenyl)methyl]-3-oxopiperazin-1-yl]-1H-pyridazin-6-one (CID 138472116) is 5-bromo-4-[4-[(2-methylphenyl)methyl]-3-oxopiperazin-1-yl]-1H-pyridazin-6-one.
What is the SMILES notation for 5-bromo-4-[4-[(2-methylphenyl)methyl]-3-oxopiperazin-1-yl]-1H-pyridazin-6-one?
The canonical SMILES for 5-bromo-4-[4-[(2-methylphenyl)methyl]-3-oxopiperazin-1-yl]-1H-pyridazin-6-one is Cc1ccccc1CN1CCN(c2cn[nH]c(=O)c2Br)CC1=O.
What is the InChIKey of 5-bromo-4-[4-[(2-methylphenyl)methyl]-3-oxopiperazin-1-yl]-1H-pyridazin-6-one?
The InChIKey is SJIPRCWBNHKBSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17BrN4O2/c1-11-4-2-3-5-12(11)9-21-7-6-20(10-14(21)22)13-8-18-19-16(23)15(13)17/h2-5,8H,6-7,9-10H2,1H3,(H,19,23).
What are the key properties of 5-bromo-4-[4-[(2-methylphenyl)methyl]-3-oxopiperazin-1-yl]-1H-pyridazin-6-one?
5-bromo-4-[4-[(2-methylphenyl)methyl]-3-oxopiperazin-1-yl]-1H-pyridazin-6-one has a molecular weight of 377.24 g/mol, XLogP of 1.69, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-4-[4-[(2-methylphenyl)methyl]-3-oxopiperazin-1-yl]-1H-pyridazin-6-one is sourced from PubChem (CID 138472116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).