5-(4-methyl-1,4-diazepan-1-yl)-2-pent-2-ynylpyridazin-3-one

C15H22N4O — CID 72850109

IUPAC5-(4-methyl-1,4-diazepan-1-yl)-2-pent-2-ynylpyridazin-3-one
SMILESCCC#CCn1ncc(N2CCCN(C)CC2)cc1=O
InChIInChI=1S/C15H22N4O/c1-3-4-5-9-19-15(20)12-14(13-16-19)18-8-6-7-17(2)10-11-18/h12-13H,3,6-11H2,1-2H3
InChIKeyAAGYVKQAZUUKAW-UHFFFAOYSA-N
MW274.37 g/mol
LogP0.80
Rot. Bonds2

About 5-(4-methyl-1,4-diazepan-1-yl)-2-pent-2-ynylpyridazin-3-one

5-(4-methyl-1,4-diazepan-1-yl)-2-pent-2-ynylpyridazin-3-one (PubChem CID 72850109) has the molecular formula C15H22N4O and a molecular weight of 274.37 g/mol. Its IUPAC name is 5-(4-methyl-1,4-diazepan-1-yl)-2-pent-2-ynylpyridazin-3-one.

Molecular Properties

Compound Name5-(4-methyl-1,4-diazepan-1-yl)-2-pent-2-ynylpyridazin-3-one
PubChem CID72850109
Molecular FormulaC15H22N4O
Molecular Weight274.37 g/mol
Exact Mass274.18
IUPAC Name5-(4-methyl-1,4-diazepan-1-yl)-2-pent-2-ynylpyridazin-3-one
SMILESCCC#CCn1ncc(N2CCCN(C)CC2)cc1=O
InChIInChI=1S/C15H22N4O/c1-3-4-5-9-19-15(20)12-14(13-16-19)18-8-6-7-17(2)10-11-18/h12-13H,3,6-11H2,1-2H3
InChIKeyAAGYVKQAZUUKAW-UHFFFAOYSA-N
XLogP0.80
TPSA41.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.37
LogP ≤ 50.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(2-butyn-1-yl)-5-(4-methyl-1-piperazinyl)-3(2H)-pyridazinone
CID 29027947
2-(3-hydroxypropyl)-5-(4-methyl-1,4-diazepan-1-yl)-3(2H)-pyridazinone
CID 29151857
5-(4-Methyl-1,4-diazepan-1-yl)-3-pyridazinol
CID 54775420
2-[4-(4-Methyl-1,4-diazepan-1-yl)-6-oxopyridazin-1-yl]propanamide
CID 56887383
2-[2-(isopropylthio)ethyl]-5-(4-methyl-1,4-diazepan-1-yl)-3(2H)-pyridazinone
CID 56906747
2-[(1-ethylpyrrolidin-2-yl)methyl]-5-(4-methyl-1,4-diazepan-1-yl)pyridazin-3(2H)-one
CID 72874747
2-[2-(4-acetyl-1,4-diazepan-1-yl)-2-oxoethyl]-5-pyrrolidin-1-ylpyridazin-3(2H)-one
CID 72908696
2-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]-5-(4-methyl-1,4-diazepan-1-yl)pyridazin-3-one
CID 97274822
2-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-5-(4-methyl-1,4-diazepan-1-yl)pyridazin-3-one
CID 97274823
5-(2-Aminoethylamino)-2-pent-3-ynylpyridazin-3-one
CID 103221005
5-[2-Aminoethyl(methyl)amino]-2-but-3-ynylpyridazin-3-one
CID 103223366
5-[2-Aminoethyl(methyl)amino]-2-pent-4-ynylpyridazin-3-one
CID 103223505

Frequently Asked Questions

What is the IUPAC name of 5-(4-methyl-1,4-diazepan-1-yl)-2-pent-2-ynylpyridazin-3-one?
The IUPAC name of 5-(4-methyl-1,4-diazepan-1-yl)-2-pent-2-ynylpyridazin-3-one (CID 72850109) is 5-(4-methyl-1,4-diazepan-1-yl)-2-pent-2-ynylpyridazin-3-one.
What is the SMILES notation for 5-(4-methyl-1,4-diazepan-1-yl)-2-pent-2-ynylpyridazin-3-one?
The canonical SMILES for 5-(4-methyl-1,4-diazepan-1-yl)-2-pent-2-ynylpyridazin-3-one is CCC#CCn1ncc(N2CCCN(C)CC2)cc1=O.
What is the InChIKey of 5-(4-methyl-1,4-diazepan-1-yl)-2-pent-2-ynylpyridazin-3-one?
The InChIKey is AAGYVKQAZUUKAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N4O/c1-3-4-5-9-19-15(20)12-14(13-16-19)18-8-6-7-17(2)10-11-18/h12-13H,3,6-11H2,1-2H3.
What are the key properties of 5-(4-methyl-1,4-diazepan-1-yl)-2-pent-2-ynylpyridazin-3-one?
5-(4-methyl-1,4-diazepan-1-yl)-2-pent-2-ynylpyridazin-3-one has a molecular weight of 274.37 g/mol, XLogP of 0.80, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-methyl-1,4-diazepan-1-yl)-2-pent-2-ynylpyridazin-3-one is sourced from PubChem (CID 72850109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).