5-bromo-4-[(4-methylpiperazin-1-yl)amino]-1H-pyridazin-6-one

C9H14BrN5O — CID 115576925

IUPAC5-bromo-4-[(4-methylpiperazin-1-yl)amino]-1H-pyridazin-6-one
SMILESCN1CCN(Nc2cn[nH]c(=O)c2Br)CC1
InChIInChI=1S/C9H14BrN5O/c1-14-2-4-15(5-3-14)13-7-6-11-12-9(16)8(7)10/h6H,2-5H2,1H3,(H2,12,13,16)
InChIKeyJAHQWXBQYLFVEI-UHFFFAOYSA-N
MW288.15 g/mol
LogP0.11
Rot. Bonds2

About 5-bromo-4-[(4-methylpiperazin-1-yl)amino]-1H-pyridazin-6-one

5-bromo-4-[(4-methylpiperazin-1-yl)amino]-1H-pyridazin-6-one (PubChem CID 115576925) has the molecular formula C9H14BrN5O and a molecular weight of 288.15 g/mol. Its IUPAC name is 5-bromo-4-[(4-methylpiperazin-1-yl)amino]-1H-pyridazin-6-one.

Molecular Properties

Compound Name5-bromo-4-[(4-methylpiperazin-1-yl)amino]-1H-pyridazin-6-one
PubChem CID115576925
Molecular FormulaC9H14BrN5O
Molecular Weight288.15 g/mol
Exact Mass287.04
IUPAC Name5-bromo-4-[(4-methylpiperazin-1-yl)amino]-1H-pyridazin-6-one
SMILESCN1CCN(Nc2cn[nH]c(=O)c2Br)CC1
InChIInChI=1S/C9H14BrN5O/c1-14-2-4-15(5-3-14)13-7-6-11-12-9(16)8(7)10/h6H,2-5H2,1H3,(H2,12,13,16)
InChIKeyJAHQWXBQYLFVEI-UHFFFAOYSA-N
XLogP0.11
TPSA64.26 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.15
LogP ≤ 50.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-4-[(4-methylpiperazin-1-yl)amino]-1H-pyridazin-6-one?
The IUPAC name of 5-bromo-4-[(4-methylpiperazin-1-yl)amino]-1H-pyridazin-6-one (CID 115576925) is 5-bromo-4-[(4-methylpiperazin-1-yl)amino]-1H-pyridazin-6-one.
What is the SMILES notation for 5-bromo-4-[(4-methylpiperazin-1-yl)amino]-1H-pyridazin-6-one?
The canonical SMILES for 5-bromo-4-[(4-methylpiperazin-1-yl)amino]-1H-pyridazin-6-one is CN1CCN(Nc2cn[nH]c(=O)c2Br)CC1.
What is the InChIKey of 5-bromo-4-[(4-methylpiperazin-1-yl)amino]-1H-pyridazin-6-one?
The InChIKey is JAHQWXBQYLFVEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14BrN5O/c1-14-2-4-15(5-3-14)13-7-6-11-12-9(16)8(7)10/h6H,2-5H2,1H3,(H2,12,13,16).
What are the key properties of 5-bromo-4-[(4-methylpiperazin-1-yl)amino]-1H-pyridazin-6-one?
5-bromo-4-[(4-methylpiperazin-1-yl)amino]-1H-pyridazin-6-one has a molecular weight of 288.15 g/mol, XLogP of 0.11, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-4-[(4-methylpiperazin-1-yl)amino]-1H-pyridazin-6-one is sourced from PubChem (CID 115576925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).