2-(4-chlorobutyl)-5-(4-methylpiperazin-1-yl)pyridazin-3-one

C13H21ClN4O — CID 114394284

IUPAC2-(4-chlorobutyl)-5-(4-methylpiperazin-1-yl)pyridazin-3-one
SMILESCN1CCN(c2cnn(CCCCCl)c(=O)c2)CC1
InChIInChI=1S/C13H21ClN4O/c1-16-6-8-17(9-7-16)12-10-13(19)18(15-11-12)5-3-2-4-14/h10-11H,2-9H2,1H3
InChIKeyZAVGVHIBXMHRPL-UHFFFAOYSA-N
MW284.79 g/mol
LogP1.01
Rot. Bonds5

About 2-(4-chlorobutyl)-5-(4-methylpiperazin-1-yl)pyridazin-3-one

2-(4-chlorobutyl)-5-(4-methylpiperazin-1-yl)pyridazin-3-one (PubChem CID 114394284) has the molecular formula C13H21ClN4O and a molecular weight of 284.79 g/mol. Its IUPAC name is 2-(4-chlorobutyl)-5-(4-methylpiperazin-1-yl)pyridazin-3-one.

Molecular Properties

Compound Name2-(4-chlorobutyl)-5-(4-methylpiperazin-1-yl)pyridazin-3-one
PubChem CID114394284
Molecular FormulaC13H21ClN4O
Molecular Weight284.79 g/mol
Exact Mass284.14
IUPAC Name2-(4-chlorobutyl)-5-(4-methylpiperazin-1-yl)pyridazin-3-one
SMILESCN1CCN(c2cnn(CCCCCl)c(=O)c2)CC1
InChIInChI=1S/C13H21ClN4O/c1-16-6-8-17(9-7-16)12-10-13(19)18(15-11-12)5-3-2-4-14/h10-11H,2-9H2,1H3
InChIKeyZAVGVHIBXMHRPL-UHFFFAOYSA-N
XLogP1.01
TPSA41.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.79
LogP ≤ 51.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-(4-methylpiperazin-1-yl)-2-(5-oxohexyl)pyridazin-3-one
CID 114396148
2-[3-(2-methylimidazol-1-yl)propyl]-5-(4-methylpiperazin-1-yl)pyridazin-3-one
CID 72929849
2-(2-hydroxyethyl)-5-(4-methylpiperazin-1-yl)pyridazin-3-one
CID 114396424
4-[4-(4-methylpiperazin-1-yl)-6-oxopyridazin-1-yl]butanenitrile
CID 114395673
5-(4-methylpiperazin-1-yl)-2-(2-methyl-3-sulfanylpropyl)pyridazin-3-one
CID 114398963
2-(3-hydroxy-2-methylpropyl)-5-(4-methylpiperazin-1-yl)pyridazin-3-one
CID 114396453
2-[3-(methylamino)propyl]-5-pyrrolidin-1-ylpyridazin-3-one
CID 114394517
2-(3-oxobutyl)-5-pyrrolidin-1-ylpyridazin-3-one
CID 114396028
2-[2-(methylamino)pentyl]-5-(4-methylpiperazin-1-yl)pyridazin-3-one
CID 114394736
2-(5-hydroxyhexyl)-5-piperidin-1-ylpyridazin-3-one
CID 114397088
2-(4-chlorobutyl)-5-(diethylamino)pyridazin-3-one
CID 114394352
2-(6-hydroxyhexyl)-5-morpholin-4-ylpyridazin-3-one
CID 107705269

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorobutyl)-5-(4-methylpiperazin-1-yl)pyridazin-3-one?
The IUPAC name of 2-(4-chlorobutyl)-5-(4-methylpiperazin-1-yl)pyridazin-3-one (CID 114394284) is 2-(4-chlorobutyl)-5-(4-methylpiperazin-1-yl)pyridazin-3-one.
What is the SMILES notation for 2-(4-chlorobutyl)-5-(4-methylpiperazin-1-yl)pyridazin-3-one?
The canonical SMILES for 2-(4-chlorobutyl)-5-(4-methylpiperazin-1-yl)pyridazin-3-one is CN1CCN(c2cnn(CCCCCl)c(=O)c2)CC1.
What is the InChIKey of 2-(4-chlorobutyl)-5-(4-methylpiperazin-1-yl)pyridazin-3-one?
The InChIKey is ZAVGVHIBXMHRPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21ClN4O/c1-16-6-8-17(9-7-16)12-10-13(19)18(15-11-12)5-3-2-4-14/h10-11H,2-9H2,1H3.
What are the key properties of 2-(4-chlorobutyl)-5-(4-methylpiperazin-1-yl)pyridazin-3-one?
2-(4-chlorobutyl)-5-(4-methylpiperazin-1-yl)pyridazin-3-one has a molecular weight of 284.79 g/mol, XLogP of 1.01, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorobutyl)-5-(4-methylpiperazin-1-yl)pyridazin-3-one is sourced from PubChem (CID 114394284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).