2-(5-bromo-3-methylpentyl)-5-(3-methylpiperidin-1-yl)pyridazin-3-one

C16H26BrN3O — CID 114394465

IUPAC2-(5-bromo-3-methylpentyl)-5-(3-methylpiperidin-1-yl)pyridazin-3-one
SMILESCC(CCBr)CCn1ncc(N2CCCC(C)C2)cc1=O
InChIInChI=1S/C16H26BrN3O/c1-13(5-7-17)6-9-20-16(21)10-15(11-18-20)19-8-3-4-14(2)12-19/h10-11,13-14H,3-9,12H2,1-2H3
InChIKeyZMAPPOBQVSAIED-UHFFFAOYSA-N
MW356.31 g/mol
LogP3.29
Rot. Bonds6

About 2-(5-bromo-3-methylpentyl)-5-(3-methylpiperidin-1-yl)pyridazin-3-one

2-(5-bromo-3-methylpentyl)-5-(3-methylpiperidin-1-yl)pyridazin-3-one (PubChem CID 114394465) has the molecular formula C16H26BrN3O and a molecular weight of 356.31 g/mol. Its IUPAC name is 2-(5-bromo-3-methylpentyl)-5-(3-methylpiperidin-1-yl)pyridazin-3-one.

Molecular Properties

Compound Name2-(5-bromo-3-methylpentyl)-5-(3-methylpiperidin-1-yl)pyridazin-3-one
PubChem CID114394465
Molecular FormulaC16H26BrN3O
Molecular Weight356.31 g/mol
Exact Mass355.13
IUPAC Name2-(5-bromo-3-methylpentyl)-5-(3-methylpiperidin-1-yl)pyridazin-3-one
SMILESCC(CCBr)CCn1ncc(N2CCCC(C)C2)cc1=O
InChIInChI=1S/C16H26BrN3O/c1-13(5-7-17)6-9-20-16(21)10-15(11-18-20)19-8-3-4-14(2)12-19/h10-11,13-14H,3-9,12H2,1-2H3
InChIKeyZMAPPOBQVSAIED-UHFFFAOYSA-N
XLogP3.29
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.31
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

2-[(2S)-2-aminopropyl]-5-(3-methylpiperidin-1-yl)pyridazin-3-one
CID 104920926
5-(3-methylpiperidin-1-yl)-2-(2-oxopropyl)pyridazin-3-one
CID 114396319
2-[4-(3-methylpiperidin-1-yl)-6-oxopyridazin-1-yl]acetonitrile
CID 114395748
2-(2-hydroxybutyl)-5-(3-methylpiperidin-1-yl)pyridazin-3-one
CID 114396727
2-(2-aminopentyl)-5-(3-methylpiperidin-1-yl)pyridazin-3-one
CID 114395377
2-(2-hydroxypentyl)-5-(3-methylpiperidin-1-yl)pyridazin-3-one
CID 114397165
2-[(5-bromothiophen-2-yl)methyl]-5-(3-methylpiperidin-1-yl)pyridazin-3-one
CID 114396985
3-hydroxy-4-[4-(3-methylpiperidin-1-yl)-6-oxopyridazin-1-yl]butanoic acid
CID 114394160
2-amino-3-[4-(3-methylpiperidin-1-yl)-6-oxopyridazin-1-yl]propanoic acid
CID 114394158
5-(3-methylpiperidin-1-yl)-2-[2-(sulfanylmethyl)prop-2-enyl]pyridazin-3-one
CID 103074106
2-[(2-chloro-1,3-thiazol-5-yl)methyl]-5-(3-methylpiperidin-1-yl)pyridazin-3-one
CID 114395614
5-(3-methylpiperidin-1-yl)-2-(piperidin-3-ylmethyl)pyridazin-3-one
CID 114395972

Frequently Asked Questions

What is the IUPAC name of 2-(5-bromo-3-methylpentyl)-5-(3-methylpiperidin-1-yl)pyridazin-3-one?
The IUPAC name of 2-(5-bromo-3-methylpentyl)-5-(3-methylpiperidin-1-yl)pyridazin-3-one (CID 114394465) is 2-(5-bromo-3-methylpentyl)-5-(3-methylpiperidin-1-yl)pyridazin-3-one.
What is the SMILES notation for 2-(5-bromo-3-methylpentyl)-5-(3-methylpiperidin-1-yl)pyridazin-3-one?
The canonical SMILES for 2-(5-bromo-3-methylpentyl)-5-(3-methylpiperidin-1-yl)pyridazin-3-one is CC(CCBr)CCn1ncc(N2CCCC(C)C2)cc1=O.
What is the InChIKey of 2-(5-bromo-3-methylpentyl)-5-(3-methylpiperidin-1-yl)pyridazin-3-one?
The InChIKey is ZMAPPOBQVSAIED-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26BrN3O/c1-13(5-7-17)6-9-20-16(21)10-15(11-18-20)19-8-3-4-14(2)12-19/h10-11,13-14H,3-9,12H2,1-2H3.
What are the key properties of 2-(5-bromo-3-methylpentyl)-5-(3-methylpiperidin-1-yl)pyridazin-3-one?
2-(5-bromo-3-methylpentyl)-5-(3-methylpiperidin-1-yl)pyridazin-3-one has a molecular weight of 356.31 g/mol, XLogP of 3.29, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-bromo-3-methylpentyl)-5-(3-methylpiperidin-1-yl)pyridazin-3-one is sourced from PubChem (CID 114394465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).