4-(6-oxo-4-piperidin-1-ylpyridazin-1-yl)butanenitrile

C13H18N4O — CID 114395664

IUPAC4-(6-oxo-4-piperidin-1-ylpyridazin-1-yl)butanenitrile
SMILESN#CCCCn1ncc(N2CCCCC2)cc1=O
InChIInChI=1S/C13H18N4O/c14-6-2-5-9-17-13(18)10-12(11-15-17)16-7-3-1-4-8-16/h10-11H,1-5,7-9H2
InChIKeyMCMQLVGENUPAEJ-UHFFFAOYSA-N
MW246.31 g/mol
LogP1.54
Rot. Bonds4

About 4-(6-oxo-4-piperidin-1-ylpyridazin-1-yl)butanenitrile

4-(6-oxo-4-piperidin-1-ylpyridazin-1-yl)butanenitrile (PubChem CID 114395664) has the molecular formula C13H18N4O and a molecular weight of 246.31 g/mol. Its IUPAC name is 4-(6-oxo-4-piperidin-1-ylpyridazin-1-yl)butanenitrile.

Molecular Properties

Compound Name4-(6-oxo-4-piperidin-1-ylpyridazin-1-yl)butanenitrile
PubChem CID114395664
Molecular FormulaC13H18N4O
Molecular Weight246.31 g/mol
Exact Mass246.15
IUPAC Name4-(6-oxo-4-piperidin-1-ylpyridazin-1-yl)butanenitrile
SMILESN#CCCCn1ncc(N2CCCCC2)cc1=O
InChIInChI=1S/C13H18N4O/c14-6-2-5-9-17-13(18)10-12(11-15-17)16-7-3-1-4-8-16/h10-11H,1-5,7-9H2
InChIKeyMCMQLVGENUPAEJ-UHFFFAOYSA-N
XLogP1.54
TPSA61.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.31
LogP ≤ 51.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(3-methyl-2-buten-1-yl)-5-(1-piperidinyl)-3(2H)-pyridazinone
CID 29023190
3,3,3-Trifluoro-2-[(6-oxo-4-piperidin-1-ylpyridazin-1-yl)methyl]propanenitrile
CID 103368206
Trifluoro-[3-(6-oxo-4-piperidin-1-ylpyridazin-1-yl)prop-1-en-2-yl]boranuide
CID 106746474
2-methyl-5-(piperidin-1-yl)pyridazin-3(2H)-one
CID 13103626
5-(dimethylamino)-2-[2-(1-methylpiperidin-2-yl)ethyl]pyridazin-3(2H)-one
CID 72844544
5-(dimethylamino)-2-[2-[(2R)-1-methylpiperidin-2-yl]ethyl]pyridazin-3-one
CID 97188203
5-(dimethylamino)-2-[2-[(2S)-1-methylpiperidin-2-yl]ethyl]pyridazin-3-one
CID 97188204
2-[2-(Aminomethyl)prop-2-enyl]-5-piperidin-1-ylpyridazin-3-one
CID 103073061
4-(4-Amino-6-oxopyridazin-1-yl)butanenitrile
CID 103218325
5-(4-Amino-6-oxopyridazin-1-yl)pentanenitrile
CID 103218359
5-[4-(Ethylamino)-6-oxopyridazin-1-yl]pentanenitrile
CID 103219109
5-[6-Oxo-4-(propylamino)pyridazin-1-yl]pentanenitrile
CID 103220287

Frequently Asked Questions

What is the IUPAC name of 4-(6-oxo-4-piperidin-1-ylpyridazin-1-yl)butanenitrile?
The IUPAC name of 4-(6-oxo-4-piperidin-1-ylpyridazin-1-yl)butanenitrile (CID 114395664) is 4-(6-oxo-4-piperidin-1-ylpyridazin-1-yl)butanenitrile.
What is the SMILES notation for 4-(6-oxo-4-piperidin-1-ylpyridazin-1-yl)butanenitrile?
The canonical SMILES for 4-(6-oxo-4-piperidin-1-ylpyridazin-1-yl)butanenitrile is N#CCCCn1ncc(N2CCCCC2)cc1=O.
What is the InChIKey of 4-(6-oxo-4-piperidin-1-ylpyridazin-1-yl)butanenitrile?
The InChIKey is MCMQLVGENUPAEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4O/c14-6-2-5-9-17-13(18)10-12(11-15-17)16-7-3-1-4-8-16/h10-11H,1-5,7-9H2.
What are the key properties of 4-(6-oxo-4-piperidin-1-ylpyridazin-1-yl)butanenitrile?
4-(6-oxo-4-piperidin-1-ylpyridazin-1-yl)butanenitrile has a molecular weight of 246.31 g/mol, XLogP of 1.54, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6-oxo-4-piperidin-1-ylpyridazin-1-yl)butanenitrile is sourced from PubChem (CID 114395664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).