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

C17H21BrN4O — CID 132941768

IUPAC4-bromo-2-methyl-5-[[(3S,5S)-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+/m1/s1
InChIKeyVZAFGXCWAWRULT-KGLIPLIRSA-N
MW377.29 g/mol
LogP2.44
Rot. Bonds3

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

4-bromo-2-methyl-5-[[(3S,5S)-1-methyl-5-phenylpiperidin-3-yl]amino]pyridazin-3-one (PubChem CID 132941768) has the molecular formula C17H21BrN4O and a molecular weight of 377.29 g/mol. Its IUPAC name is 4-bromo-2-methyl-5-[[(3S,5S)-1-methyl-5-phenylpiperidin-3-yl]amino]pyridazin-3-one.

Molecular Properties

Compound Name4-bromo-2-methyl-5-[[(3S,5S)-1-methyl-5-phenylpiperidin-3-yl]amino]pyridazin-3-one
PubChem CID132941768
Molecular FormulaC17H21BrN4O
Molecular Weight377.29 g/mol
Exact Mass376.09
IUPAC Name4-bromo-2-methyl-5-[[(3S,5S)-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+/m1/s1
InChIKeyVZAFGXCWAWRULT-KGLIPLIRSA-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

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-methyl-5-[[(3S,5S)-1-methyl-5-phenylpiperidin-3-yl]amino]pyridazin-3-one?
The IUPAC name of 4-bromo-2-methyl-5-[[(3S,5S)-1-methyl-5-phenylpiperidin-3-yl]amino]pyridazin-3-one (CID 132941768) is 4-bromo-2-methyl-5-[[(3S,5S)-1-methyl-5-phenylpiperidin-3-yl]amino]pyridazin-3-one.
What is the SMILES notation for 4-bromo-2-methyl-5-[[(3S,5S)-1-methyl-5-phenylpiperidin-3-yl]amino]pyridazin-3-one?
The canonical SMILES for 4-bromo-2-methyl-5-[[(3S,5S)-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-[[(3S,5S)-1-methyl-5-phenylpiperidin-3-yl]amino]pyridazin-3-one?
The InChIKey is VZAFGXCWAWRULT-KGLIPLIRSA-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+/m1/s1.
What are the key properties of 4-bromo-2-methyl-5-[[(3S,5S)-1-methyl-5-phenylpiperidin-3-yl]amino]pyridazin-3-one?
4-bromo-2-methyl-5-[[(3S,5S)-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-[[(3S,5S)-1-methyl-5-phenylpiperidin-3-yl]amino]pyridazin-3-one is sourced from PubChem (CID 132941768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).