2-[[1-(bromomethyl)cyclobutyl]methyl]-5-(4-methylpiperidin-1-yl)pyridazin-3-one

C16H24BrN3O — CID 114394395

IUPAC2-[[1-(bromomethyl)cyclobutyl]methyl]-5-(4-methylpiperidin-1-yl)pyridazin-3-one
SMILESCC1CCN(c2cnn(CC3(CBr)CCC3)c(=O)c2)CC1
InChIInChI=1S/C16H24BrN3O/c1-13-3-7-19(8-4-13)14-9-15(21)20(18-10-14)12-16(11-17)5-2-6-16/h9-10,13H,2-8,11-12H2,1H3
InChIKeyMOJKPCBGFDNCLZ-UHFFFAOYSA-N
MW354.29 g/mol
LogP3.04
Rot. Bonds4

About 2-[[1-(bromomethyl)cyclobutyl]methyl]-5-(4-methylpiperidin-1-yl)pyridazin-3-one

2-[[1-(bromomethyl)cyclobutyl]methyl]-5-(4-methylpiperidin-1-yl)pyridazin-3-one (PubChem CID 114394395) has the molecular formula C16H24BrN3O and a molecular weight of 354.29 g/mol. Its IUPAC name is 2-[[1-(bromomethyl)cyclobutyl]methyl]-5-(4-methylpiperidin-1-yl)pyridazin-3-one.

Molecular Properties

Compound Name2-[[1-(bromomethyl)cyclobutyl]methyl]-5-(4-methylpiperidin-1-yl)pyridazin-3-one
PubChem CID114394395
Molecular FormulaC16H24BrN3O
Molecular Weight354.29 g/mol
Exact Mass353.11
IUPAC Name2-[[1-(bromomethyl)cyclobutyl]methyl]-5-(4-methylpiperidin-1-yl)pyridazin-3-one
SMILESCC1CCN(c2cnn(CC3(CBr)CCC3)c(=O)c2)CC1
InChIInChI=1S/C16H24BrN3O/c1-13-3-7-19(8-4-13)14-9-15(21)20(18-10-14)12-16(11-17)5-2-6-16/h9-10,13H,2-8,11-12H2,1H3
InChIKeyMOJKPCBGFDNCLZ-UHFFFAOYSA-N
XLogP3.04
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.29
LogP ≤ 53.04
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

5-(4-methylpiperidin-1-yl)-2-[[1-(sulfanylmethyl)cyclopropyl]methyl]pyridazin-3-one
CID 114399120
5-(4-methylpiperidin-1-yl)-2-[2-(2-methylpropylamino)ethyl]pyridazin-3-one
CID 114397711
2-(3-hydroxy-2-methylpropyl)-5-(4-methylpiperidin-1-yl)pyridazin-3-one
CID 114396617
2-[1-[(6-oxo-4-piperidin-1-ylpyridazin-1-yl)methyl]cyclopropyl]acetonitrile
CID 114395668
2-amino-3-[4-(4-methylpiperidin-1-yl)-6-oxopyridazin-1-yl]propanoic acid
CID 114394073
3-hydroxy-4-[4-(4-methylpiperidin-1-yl)-6-oxopyridazin-1-yl]butanoic acid
CID 114394075
2-[3-methoxy-2-(methylamino)propyl]-5-(4-methylpiperidin-1-yl)pyridazin-3-one
CID 107506454
2-(5-bromo-3-methylpentyl)-5-(3-methylpiperidin-1-yl)pyridazin-3-one
CID 114394465
2-methyl-3-[4-(4-methylpiperidin-1-yl)-6-oxopyridazin-1-yl]propanethioamide
CID 114395835
2-(3-oxobutyl)-5-pyrrolidin-1-ylpyridazin-3-one
CID 114396028
2-[4-(4-methylpiperidin-1-yl)-6-oxopyridazin-1-yl]-N-prop-2-ynylacetamide
CID 114396762
5-(3-methylpiperidin-1-yl)-2-(2-oxopropyl)pyridazin-3-one
CID 114396319

Frequently Asked Questions

What is the IUPAC name of 2-[[1-(bromomethyl)cyclobutyl]methyl]-5-(4-methylpiperidin-1-yl)pyridazin-3-one?
The IUPAC name of 2-[[1-(bromomethyl)cyclobutyl]methyl]-5-(4-methylpiperidin-1-yl)pyridazin-3-one (CID 114394395) is 2-[[1-(bromomethyl)cyclobutyl]methyl]-5-(4-methylpiperidin-1-yl)pyridazin-3-one.
What is the SMILES notation for 2-[[1-(bromomethyl)cyclobutyl]methyl]-5-(4-methylpiperidin-1-yl)pyridazin-3-one?
The canonical SMILES for 2-[[1-(bromomethyl)cyclobutyl]methyl]-5-(4-methylpiperidin-1-yl)pyridazin-3-one is CC1CCN(c2cnn(CC3(CBr)CCC3)c(=O)c2)CC1.
What is the InChIKey of 2-[[1-(bromomethyl)cyclobutyl]methyl]-5-(4-methylpiperidin-1-yl)pyridazin-3-one?
The InChIKey is MOJKPCBGFDNCLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24BrN3O/c1-13-3-7-19(8-4-13)14-9-15(21)20(18-10-14)12-16(11-17)5-2-6-16/h9-10,13H,2-8,11-12H2,1H3.
What are the key properties of 2-[[1-(bromomethyl)cyclobutyl]methyl]-5-(4-methylpiperidin-1-yl)pyridazin-3-one?
2-[[1-(bromomethyl)cyclobutyl]methyl]-5-(4-methylpiperidin-1-yl)pyridazin-3-one has a molecular weight of 354.29 g/mol, XLogP of 3.04, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(bromomethyl)cyclobutyl]methyl]-5-(4-methylpiperidin-1-yl)pyridazin-3-one is sourced from PubChem (CID 114394395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).