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

C16H19BrN4O — CID 17466271

IUPAC5-bromo-4-[4-[(2-methylphenyl)methyl]piperazin-1-yl]-1H-pyridazin-6-one
SMILESCc1ccccc1CN1CCN(c2cn[nH]c(=O)c2Br)CC1
InChIInChI=1S/C16H19BrN4O/c1-12-4-2-3-5-13(12)11-20-6-8-21(9-7-20)14-10-18-19-16(22)15(14)17/h2-5,10H,6-9,11H2,1H3,(H,19,22)
InChIKeyNIGSHUCAVVQZLX-UHFFFAOYSA-N
MW363.26 g/mol
LogP2.16
Rot. Bonds3

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

5-bromo-4-[4-[(2-methylphenyl)methyl]piperazin-1-yl]-1H-pyridazin-6-one (PubChem CID 17466271) has the molecular formula C16H19BrN4O and a molecular weight of 363.26 g/mol. Its IUPAC name is 5-bromo-4-[4-[(2-methylphenyl)methyl]piperazin-1-yl]-1H-pyridazin-6-one.

Molecular Properties

Compound Name5-bromo-4-[4-[(2-methylphenyl)methyl]piperazin-1-yl]-1H-pyridazin-6-one
PubChem CID17466271
Molecular FormulaC16H19BrN4O
Molecular Weight363.26 g/mol
Exact Mass362.07
IUPAC Name5-bromo-4-[4-[(2-methylphenyl)methyl]piperazin-1-yl]-1H-pyridazin-6-one
SMILESCc1ccccc1CN1CCN(c2cn[nH]c(=O)c2Br)CC1
InChIInChI=1S/C16H19BrN4O/c1-12-4-2-3-5-13(12)11-20-6-8-21(9-7-20)14-10-18-19-16(22)15(14)17/h2-5,10H,6-9,11H2,1H3,(H,19,22)
InChIKeyNIGSHUCAVVQZLX-UHFFFAOYSA-N
XLogP2.16
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 ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-4-[4-[(2-methylphenyl)methyl]piperazin-1-yl]-1H-pyridazin-6-one?
The IUPAC name of 5-bromo-4-[4-[(2-methylphenyl)methyl]piperazin-1-yl]-1H-pyridazin-6-one (CID 17466271) is 5-bromo-4-[4-[(2-methylphenyl)methyl]piperazin-1-yl]-1H-pyridazin-6-one.
What is the SMILES notation for 5-bromo-4-[4-[(2-methylphenyl)methyl]piperazin-1-yl]-1H-pyridazin-6-one?
The canonical SMILES for 5-bromo-4-[4-[(2-methylphenyl)methyl]piperazin-1-yl]-1H-pyridazin-6-one is Cc1ccccc1CN1CCN(c2cn[nH]c(=O)c2Br)CC1.
What is the InChIKey of 5-bromo-4-[4-[(2-methylphenyl)methyl]piperazin-1-yl]-1H-pyridazin-6-one?
The InChIKey is NIGSHUCAVVQZLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19BrN4O/c1-12-4-2-3-5-13(12)11-20-6-8-21(9-7-20)14-10-18-19-16(22)15(14)17/h2-5,10H,6-9,11H2,1H3,(H,19,22).
What are the key properties of 5-bromo-4-[4-[(2-methylphenyl)methyl]piperazin-1-yl]-1H-pyridazin-6-one?
5-bromo-4-[4-[(2-methylphenyl)methyl]piperazin-1-yl]-1H-pyridazin-6-one has a molecular weight of 363.26 g/mol, XLogP of 2.16, 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]piperazin-1-yl]-1H-pyridazin-6-one is sourced from PubChem (CID 17466271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).