5-bromo-4-[4-(1-phenylethyl)piperazin-1-yl]-1H-pyridazin-6-one

C16H19BrN4O — CID 142546650

IUPAC5-bromo-4-[4-(1-phenylethyl)piperazin-1-yl]-1H-pyridazin-6-one
SMILESCC(c1ccccc1)N1CCN(c2cn[nH]c(=O)c2Br)CC1
InChIInChI=1S/C16H19BrN4O/c1-12(13-5-3-2-4-6-13)20-7-9-21(10-8-20)14-11-18-19-16(22)15(14)17/h2-6,11-12H,7-10H2,1H3,(H,19,22)
InChIKeyRINUCCVFNORVNO-UHFFFAOYSA-N
MW363.26 g/mol
LogP2.42
Rot. Bonds3

About 5-bromo-4-[4-(1-phenylethyl)piperazin-1-yl]-1H-pyridazin-6-one

5-bromo-4-[4-(1-phenylethyl)piperazin-1-yl]-1H-pyridazin-6-one (PubChem CID 142546650) has the molecular formula C16H19BrN4O and a molecular weight of 363.26 g/mol. Its IUPAC name is 5-bromo-4-[4-(1-phenylethyl)piperazin-1-yl]-1H-pyridazin-6-one.

Molecular Properties

Compound Name5-bromo-4-[4-(1-phenylethyl)piperazin-1-yl]-1H-pyridazin-6-one
PubChem CID142546650
Molecular FormulaC16H19BrN4O
Molecular Weight363.26 g/mol
Exact Mass362.07
IUPAC Name5-bromo-4-[4-(1-phenylethyl)piperazin-1-yl]-1H-pyridazin-6-one
SMILESCC(c1ccccc1)N1CCN(c2cn[nH]c(=O)c2Br)CC1
InChIInChI=1S/C16H19BrN4O/c1-12(13-5-3-2-4-6-13)20-7-9-21(10-8-20)14-11-18-19-16(22)15(14)17/h2-6,11-12H,7-10H2,1H3,(H,19,22)
InChIKeyRINUCCVFNORVNO-UHFFFAOYSA-N
XLogP2.42
TPSA52.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.26
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

Gsk4027
CID 126961735
5-(4-benzyl-1-piperazinyl)-4-chloro-3(2H)-pyridazinone
CID 734445
5-bromo-4-[4-[(2-methylphenyl)methyl]-3-oxopiperazin-1-yl]-1H-pyridazin-6-one
CID 138472116
5-chloro-4-[4-[(1S)-1-(2-methylphenyl)ethyl]-3-oxopiperazin-1-yl]-1H-pyridazin-6-one
CID 138472351
4-Chloro-5-[4-[(2-methylphenyl)methyl]-3-oxo-1-piperazinyl]-3(2H)-pyridazinone
CID 138483781
5-(4-benzhydryl-1-piperazinyl)-4-chloro-3(2H)-pyridazinone
CID 993406
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
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
4-[4-[(2-methylphenyl)methyl]-3-oxopiperazin-1-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one
CID 138483771

Frequently Asked Questions

What is the IUPAC name of 5-bromo-4-[4-(1-phenylethyl)piperazin-1-yl]-1H-pyridazin-6-one?
The IUPAC name of 5-bromo-4-[4-(1-phenylethyl)piperazin-1-yl]-1H-pyridazin-6-one (CID 142546650) is 5-bromo-4-[4-(1-phenylethyl)piperazin-1-yl]-1H-pyridazin-6-one.
What is the SMILES notation for 5-bromo-4-[4-(1-phenylethyl)piperazin-1-yl]-1H-pyridazin-6-one?
The canonical SMILES for 5-bromo-4-[4-(1-phenylethyl)piperazin-1-yl]-1H-pyridazin-6-one is CC(c1ccccc1)N1CCN(c2cn[nH]c(=O)c2Br)CC1.
What is the InChIKey of 5-bromo-4-[4-(1-phenylethyl)piperazin-1-yl]-1H-pyridazin-6-one?
The InChIKey is RINUCCVFNORVNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19BrN4O/c1-12(13-5-3-2-4-6-13)20-7-9-21(10-8-20)14-11-18-19-16(22)15(14)17/h2-6,11-12H,7-10H2,1H3,(H,19,22).
What are the key properties of 5-bromo-4-[4-(1-phenylethyl)piperazin-1-yl]-1H-pyridazin-6-one?
5-bromo-4-[4-(1-phenylethyl)piperazin-1-yl]-1H-pyridazin-6-one has a molecular weight of 363.26 g/mol, XLogP of 2.42, 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-(1-phenylethyl)piperazin-1-yl]-1H-pyridazin-6-one is sourced from PubChem (CID 142546650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).