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

C17H21BrN4O — CID 138471562

IUPAC5-bromo-4-[(2R)-2-methyl-4-[(2-methylphenyl)methyl]piperazin-1-yl]-1H-pyridazin-6-one
SMILESCc1ccccc1CN1CCN(c2cn[nH]c(=O)c2Br)[C@H](C)C1
InChIInChI=1S/C17H21BrN4O/c1-12-5-3-4-6-14(12)11-21-7-8-22(13(2)10-21)15-9-19-20-17(23)16(15)18/h3-6,9,13H,7-8,10-11H2,1-2H3,(H,20,23)/t13-/m1/s1
InChIKeyHJKQOMMTUDYNHY-CYBMUJFWSA-N
MW377.29 g/mol
LogP2.55
Rot. Bonds3

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

5-bromo-4-[(2R)-2-methyl-4-[(2-methylphenyl)methyl]piperazin-1-yl]-1H-pyridazin-6-one (PubChem CID 138471562) has the molecular formula C17H21BrN4O and a molecular weight of 377.29 g/mol. Its IUPAC name is 5-bromo-4-[(2R)-2-methyl-4-[(2-methylphenyl)methyl]piperazin-1-yl]-1H-pyridazin-6-one.

Molecular Properties

Compound Name5-bromo-4-[(2R)-2-methyl-4-[(2-methylphenyl)methyl]piperazin-1-yl]-1H-pyridazin-6-one
PubChem CID138471562
Molecular FormulaC17H21BrN4O
Molecular Weight377.29 g/mol
Exact Mass376.09
IUPAC Name5-bromo-4-[(2R)-2-methyl-4-[(2-methylphenyl)methyl]piperazin-1-yl]-1H-pyridazin-6-one
SMILESCc1ccccc1CN1CCN(c2cn[nH]c(=O)c2Br)[C@H](C)C1
InChIInChI=1S/C17H21BrN4O/c1-12-5-3-4-6-14(12)11-21-7-8-22(13(2)10-21)15-9-19-20-17(23)16(15)18/h3-6,9,13H,7-8,10-11H2,1-2H3,(H,20,23)/t13-/m1/s1
InChIKeyHJKQOMMTUDYNHY-CYBMUJFWSA-N
XLogP2.55
TPSA52.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.29
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-4-[(2R)-2-methyl-4-[(2-methylphenyl)methyl]piperazin-1-yl]-1H-pyridazin-6-one?
The IUPAC name of 5-bromo-4-[(2R)-2-methyl-4-[(2-methylphenyl)methyl]piperazin-1-yl]-1H-pyridazin-6-one (CID 138471562) is 5-bromo-4-[(2R)-2-methyl-4-[(2-methylphenyl)methyl]piperazin-1-yl]-1H-pyridazin-6-one.
What is the SMILES notation for 5-bromo-4-[(2R)-2-methyl-4-[(2-methylphenyl)methyl]piperazin-1-yl]-1H-pyridazin-6-one?
The canonical SMILES for 5-bromo-4-[(2R)-2-methyl-4-[(2-methylphenyl)methyl]piperazin-1-yl]-1H-pyridazin-6-one is Cc1ccccc1CN1CCN(c2cn[nH]c(=O)c2Br)[C@H](C)C1.
What is the InChIKey of 5-bromo-4-[(2R)-2-methyl-4-[(2-methylphenyl)methyl]piperazin-1-yl]-1H-pyridazin-6-one?
The InChIKey is HJKQOMMTUDYNHY-CYBMUJFWSA-N. The full InChI is InChI=1S/C17H21BrN4O/c1-12-5-3-4-6-14(12)11-21-7-8-22(13(2)10-21)15-9-19-20-17(23)16(15)18/h3-6,9,13H,7-8,10-11H2,1-2H3,(H,20,23)/t13-/m1/s1.
What are the key properties of 5-bromo-4-[(2R)-2-methyl-4-[(2-methylphenyl)methyl]piperazin-1-yl]-1H-pyridazin-6-one?
5-bromo-4-[(2R)-2-methyl-4-[(2-methylphenyl)methyl]piperazin-1-yl]-1H-pyridazin-6-one has a molecular weight of 377.29 g/mol, XLogP of 2.55, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-4-[(2R)-2-methyl-4-[(2-methylphenyl)methyl]piperazin-1-yl]-1H-pyridazin-6-one is sourced from PubChem (CID 138471562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).