5-[3-(aminomethyl)pyrrolidin-1-yl]-2-(2-ethylsulfanylethyl)pyridazin-3-one

C13H22N4OS — CID 45220667

IUPAC5-[3-(aminomethyl)pyrrolidin-1-yl]-2-(2-ethylsulfanylethyl)pyridazin-3-one
SMILESCCSCCn1ncc(N2CCC(CN)C2)cc1=O
InChIInChI=1S/C13H22N4OS/c1-2-19-6-5-17-13(18)7-12(9-15-17)16-4-3-11(8-14)10-16/h7,9,11H,2-6,8,10,14H2,1H3
InChIKeyQZRYFPWLSMINFZ-UHFFFAOYSA-N
MW282.41 g/mol
LogP0.78
Rot. Bonds6

About 5-[3-(aminomethyl)pyrrolidin-1-yl]-2-(2-ethylsulfanylethyl)pyridazin-3-one

5-[3-(aminomethyl)pyrrolidin-1-yl]-2-(2-ethylsulfanylethyl)pyridazin-3-one (PubChem CID 45220667) has the molecular formula C13H22N4OS and a molecular weight of 282.41 g/mol. Its IUPAC name is 5-[3-(aminomethyl)pyrrolidin-1-yl]-2-(2-ethylsulfanylethyl)pyridazin-3-one.

Molecular Properties

Compound Name5-[3-(aminomethyl)pyrrolidin-1-yl]-2-(2-ethylsulfanylethyl)pyridazin-3-one
PubChem CID45220667
Molecular FormulaC13H22N4OS
Molecular Weight282.41 g/mol
Exact Mass282.15
IUPAC Name5-[3-(aminomethyl)pyrrolidin-1-yl]-2-(2-ethylsulfanylethyl)pyridazin-3-one
SMILESCCSCCn1ncc(N2CCC(CN)C2)cc1=O
InChIInChI=1S/C13H22N4OS/c1-2-19-6-5-17-13(18)7-12(9-15-17)16-4-3-11(8-14)10-16/h7,9,11H,2-6,8,10,14H2,1H3
InChIKeyQZRYFPWLSMINFZ-UHFFFAOYSA-N
XLogP0.78
TPSA64.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.41
LogP ≤ 50.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-ethyl-N-methyl-N'-{[1-(1-methyl-6-oxo-1,6-dihydro-4-pyridazinyl)-3-pyrrolidinyl]methyl}sulfamide
CID 70768852
5-{3-[(1,4-dithiepan-6-ylamino)methyl]pyrrolidin-1-yl}-2-methylpyridazin-3(2H)-one
CID 45174260
2-[4-(dimethylamino)-6-oxopyridazin-1-yl]-N-[[3-(dimethylamino)thiolan-3-yl]methyl]acetamide
CID 45211558
5-[(3S)-3-[(1,4-dithiepan-6-ylamino)methyl]pyrrolidin-1-yl]-2-methylpyridazin-3-one
CID 30869331
5-[(3R)-3-[(1,4-dithiepan-6-ylamino)methyl]pyrrolidin-1-yl]-2-methylpyridazin-3-one
CID 30869335
2-methyl-5-[4-[[[(3R)-thiolan-3-yl]amino]methyl]piperidin-1-yl]pyridazin-3-one
CID 31161606
2-methyl-5-[4-[[[(3S)-thiolan-3-yl]amino]methyl]piperidin-1-yl]pyridazin-3-one
CID 31161610
2-methyl-5-{4-[(tetrahydro-3-thienylamino)methyl]piperidin-1-yl}pyridazin-3(2H)-one
CID 45239866
N~3~-acetyl-N~1~-{[1-(1-methyl-6-oxo-1,6-dihydro-4-pyridazinyl)-3-pyrrolidinyl]methyl}-beta-alaninamide
CID 70711027
N-{[1-(1-methyl-6-oxo-1,6-dihydro-4-pyridazinyl)-3-pyrrolidinyl]methyl}-2-(propylthio)acetamide
CID 70714510
5-(3-{[(1-ethylpropyl)amino]methyl}-1-pyrrolidinyl)-2-methyl-3(2H)-pyridazinone
CID 70720970
N,N-diethyl-N'-{[1-(1-methyl-6-oxo-1,6-dihydro-4-pyridazinyl)-3-pyrrolidinyl]methyl}sulfamide
CID 70767788

Frequently Asked Questions

What is the IUPAC name of 5-[3-(aminomethyl)pyrrolidin-1-yl]-2-(2-ethylsulfanylethyl)pyridazin-3-one?
The IUPAC name of 5-[3-(aminomethyl)pyrrolidin-1-yl]-2-(2-ethylsulfanylethyl)pyridazin-3-one (CID 45220667) is 5-[3-(aminomethyl)pyrrolidin-1-yl]-2-(2-ethylsulfanylethyl)pyridazin-3-one.
What is the SMILES notation for 5-[3-(aminomethyl)pyrrolidin-1-yl]-2-(2-ethylsulfanylethyl)pyridazin-3-one?
The canonical SMILES for 5-[3-(aminomethyl)pyrrolidin-1-yl]-2-(2-ethylsulfanylethyl)pyridazin-3-one is CCSCCn1ncc(N2CCC(CN)C2)cc1=O.
What is the InChIKey of 5-[3-(aminomethyl)pyrrolidin-1-yl]-2-(2-ethylsulfanylethyl)pyridazin-3-one?
The InChIKey is QZRYFPWLSMINFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N4OS/c1-2-19-6-5-17-13(18)7-12(9-15-17)16-4-3-11(8-14)10-16/h7,9,11H,2-6,8,10,14H2,1H3.
What are the key properties of 5-[3-(aminomethyl)pyrrolidin-1-yl]-2-(2-ethylsulfanylethyl)pyridazin-3-one?
5-[3-(aminomethyl)pyrrolidin-1-yl]-2-(2-ethylsulfanylethyl)pyridazin-3-one has a molecular weight of 282.41 g/mol, XLogP of 0.78, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(aminomethyl)pyrrolidin-1-yl]-2-(2-ethylsulfanylethyl)pyridazin-3-one is sourced from PubChem (CID 45220667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).