4-bromo-2-methyl-5-[[(3R,5R)-1-methyl-5-phenylpiperidin-3-yl]amino]pyridazin-3-one

C17H21BrN4O — CID 126961735

IUPAC4-bromo-2-methyl-5-[[(3R,5R)-1-methyl-5-phenylpiperidin-3-yl]amino]pyridazin-3-one
SMILESCN1C[C@H](Nc2cnn(C)c(=O)c2Br)C[C@H](c2ccccc2)C1
InChIInChI=1S/C17H21BrN4O/c1-21-10-13(12-6-4-3-5-7-12)8-14(11-21)20-15-9-19-22(2)17(23)16(15)18/h3-7,9,13-14,20H,8,10-11H2,1-2H3/t13-,14+/m0/s1
InChIKeyVZAFGXCWAWRULT-UONOGXRCSA-N
MW377.29 g/mol
LogP2.44
Rot. Bonds3

About 4-bromo-2-methyl-5-[[(3R,5R)-1-methyl-5-phenylpiperidin-3-yl]amino]pyridazin-3-one

4-bromo-2-methyl-5-[[(3R,5R)-1-methyl-5-phenylpiperidin-3-yl]amino]pyridazin-3-one (PubChem CID 126961735) has the molecular formula C17H21BrN4O and a molecular weight of 377.29 g/mol. Its IUPAC name is 4-bromo-2-methyl-5-[[(3R,5R)-1-methyl-5-phenylpiperidin-3-yl]amino]pyridazin-3-one.

Molecular Properties

Compound Name4-bromo-2-methyl-5-[[(3R,5R)-1-methyl-5-phenylpiperidin-3-yl]amino]pyridazin-3-one
PubChem CID126961735
Molecular FormulaC17H21BrN4O
Molecular Weight377.29 g/mol
Exact Mass376.09
IUPAC Name4-bromo-2-methyl-5-[[(3R,5R)-1-methyl-5-phenylpiperidin-3-yl]amino]pyridazin-3-one
SMILESCN1C[C@H](Nc2cnn(C)c(=O)c2Br)C[C@H](c2ccccc2)C1
InChIInChI=1S/C17H21BrN4O/c1-21-10-13(12-6-4-3-5-7-12)8-14(11-21)20-15-9-19-22(2)17(23)16(15)18/h3-7,9,13-14,20H,8,10-11H2,1-2H3/t13-,14+/m0/s1
InChIKeyVZAFGXCWAWRULT-UONOGXRCSA-N
XLogP2.44
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.29
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-bromo-2-methyl-5-[[(3R,5R)-1-methyl-5-phenylpiperidin-3-yl]amino]pyridazin-3-one with MolForge

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Related Compounds

4-chloro-2-methyl-5-[[(3R,5R)-1-methyl-5-phenylpiperidin-3-yl]amino]pyridazin-3-one
CID 137646779
5-bromo-4-[4-[(2-methylphenyl)methyl]-3-oxopiperazin-1-yl]-1H-pyridazin-6-one
CID 138472116
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-Bromo-5-[4-[(4-fluoro-2-methylphenyl)methyl]-1-piperazinyl]-3(2H)-pyridazinone
CID 138472335
4-Bromo-5-[4-(1-phenylethyl)-1-piperazinyl]-3(2H)-pyridazinone
CID 142546650
5-(4-benzylpiperazin-1-yl)-4-bromopyridazin-3(2H)-one
CID 133638366
4-chloro-2-methyl-5-[[(3R,5S)-1-methyl-5-phenylpiperidin-3-yl]amino]pyridazin-3-one
CID 137648161
5-bromo-4-[(2S)-2-methyl-4-[(2-methylphenyl)methyl]piperazin-1-yl]-1H-pyridazin-6-one
CID 138472070
5-bromo-4-[3-[(2-methylphenyl)methyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-1H-pyridazin-6-one
CID 138484378
US10239861, Example 7
CID 52676630

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-methyl-5-[[(3R,5R)-1-methyl-5-phenylpiperidin-3-yl]amino]pyridazin-3-one?
The IUPAC name of 4-bromo-2-methyl-5-[[(3R,5R)-1-methyl-5-phenylpiperidin-3-yl]amino]pyridazin-3-one (CID 126961735) is 4-bromo-2-methyl-5-[[(3R,5R)-1-methyl-5-phenylpiperidin-3-yl]amino]pyridazin-3-one.
What is the SMILES notation for 4-bromo-2-methyl-5-[[(3R,5R)-1-methyl-5-phenylpiperidin-3-yl]amino]pyridazin-3-one?
The canonical SMILES for 4-bromo-2-methyl-5-[[(3R,5R)-1-methyl-5-phenylpiperidin-3-yl]amino]pyridazin-3-one is CN1C[C@H](Nc2cnn(C)c(=O)c2Br)C[C@H](c2ccccc2)C1.
What is the InChIKey of 4-bromo-2-methyl-5-[[(3R,5R)-1-methyl-5-phenylpiperidin-3-yl]amino]pyridazin-3-one?
The InChIKey is VZAFGXCWAWRULT-UONOGXRCSA-N. The full InChI is InChI=1S/C17H21BrN4O/c1-21-10-13(12-6-4-3-5-7-12)8-14(11-21)20-15-9-19-22(2)17(23)16(15)18/h3-7,9,13-14,20H,8,10-11H2,1-2H3/t13-,14+/m0/s1.
What are the key properties of 4-bromo-2-methyl-5-[[(3R,5R)-1-methyl-5-phenylpiperidin-3-yl]amino]pyridazin-3-one?
4-bromo-2-methyl-5-[[(3R,5R)-1-methyl-5-phenylpiperidin-3-yl]amino]pyridazin-3-one has a molecular weight of 377.29 g/mol, XLogP of 2.44, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-methyl-5-[[(3R,5R)-1-methyl-5-phenylpiperidin-3-yl]amino]pyridazin-3-one is sourced from PubChem (CID 126961735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).