5-[3-(1-aminoethyl)piperidin-1-yl]-4-bromo-2-ethylpyridazin-3-one

C13H21BrN4O — CID 114443647

IUPAC5-[3-(1-aminoethyl)piperidin-1-yl]-4-bromo-2-ethylpyridazin-3-one
SMILESCCn1ncc(N2CCCC(C(C)N)C2)c(Br)c1=O
InChIInChI=1S/C13H21BrN4O/c1-3-18-13(19)12(14)11(7-16-18)17-6-4-5-10(8-17)9(2)15/h7,9-10H,3-6,8,15H2,1-2H3
InChIKeyHMKWBRPIUOVTIF-UHFFFAOYSA-N
MW329.24 g/mol
LogP1.59
Rot. Bonds3

About 5-[3-(1-aminoethyl)piperidin-1-yl]-4-bromo-2-ethylpyridazin-3-one

5-[3-(1-aminoethyl)piperidin-1-yl]-4-bromo-2-ethylpyridazin-3-one (PubChem CID 114443647) has the molecular formula C13H21BrN4O and a molecular weight of 329.24 g/mol. Its IUPAC name is 5-[3-(1-aminoethyl)piperidin-1-yl]-4-bromo-2-ethylpyridazin-3-one.

Molecular Properties

Compound Name5-[3-(1-aminoethyl)piperidin-1-yl]-4-bromo-2-ethylpyridazin-3-one
PubChem CID114443647
Molecular FormulaC13H21BrN4O
Molecular Weight329.24 g/mol
Exact Mass328.09
IUPAC Name5-[3-(1-aminoethyl)piperidin-1-yl]-4-bromo-2-ethylpyridazin-3-one
SMILESCCn1ncc(N2CCCC(C(C)N)C2)c(Br)c1=O
InChIInChI=1S/C13H21BrN4O/c1-3-18-13(19)12(14)11(7-16-18)17-6-4-5-10(8-17)9(2)15/h7,9-10H,3-6,8,15H2,1-2H3
InChIKeyHMKWBRPIUOVTIF-UHFFFAOYSA-N
XLogP1.59
TPSA64.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.24
LogP ≤ 51.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-[3-(1-aminoethyl)piperidin-1-yl]-4-bromo-2-propylpyridazin-3-one
CID 114443644
methyl 2-[4-[3-(1-aminoethyl)pyrrolidin-1-yl]-5-bromo-6-oxopyridazin-1-yl]acetate
CID 114447156
4-bromo-2-ethyl-5-[4-[1-(methylamino)ethyl]piperidin-1-yl]pyridazin-3-one
CID 114443681
4-bromo-2-ethyl-5-[(3R)-3-methylpiperazin-1-yl]pyridazin-3-one
CID 104976047
5-[3-(1-aminoethyl)pyrrolidin-1-yl]-4-chloro-2-methylpyridazin-3-one
CID 114447140
4-bromo-5-(1,4-diazepan-1-yl)-2-ethylpyridazin-3-one
CID 114430996
5-[3-(aminomethyl)piperidin-1-yl]-4-bromo-2-prop-2-enylpyridazin-3-one
CID 114444351
5-(4-amino-3-ethylpiperidin-1-yl)-4-bromo-2-propylpyridazin-3-one
CID 114446601
5-[2-(1-aminoethyl)morpholin-4-yl]-4-bromo-2-(2-methoxyethyl)pyridazin-3-one
CID 114446970
1-[1-(2-propylsulfonylphenyl)piperidin-3-yl]ethanamine
CID 63852987
4-bromo-5-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-2-propylpyridazin-3-one
CID 114446954
5-(4-amino-3-ethylpiperidin-1-yl)-4-bromo-2-prop-2-enylpyridazin-3-one
CID 114446590

Frequently Asked Questions

What is the IUPAC name of 5-[3-(1-aminoethyl)piperidin-1-yl]-4-bromo-2-ethylpyridazin-3-one?
The IUPAC name of 5-[3-(1-aminoethyl)piperidin-1-yl]-4-bromo-2-ethylpyridazin-3-one (CID 114443647) is 5-[3-(1-aminoethyl)piperidin-1-yl]-4-bromo-2-ethylpyridazin-3-one.
What is the SMILES notation for 5-[3-(1-aminoethyl)piperidin-1-yl]-4-bromo-2-ethylpyridazin-3-one?
The canonical SMILES for 5-[3-(1-aminoethyl)piperidin-1-yl]-4-bromo-2-ethylpyridazin-3-one is CCn1ncc(N2CCCC(C(C)N)C2)c(Br)c1=O.
What is the InChIKey of 5-[3-(1-aminoethyl)piperidin-1-yl]-4-bromo-2-ethylpyridazin-3-one?
The InChIKey is HMKWBRPIUOVTIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21BrN4O/c1-3-18-13(19)12(14)11(7-16-18)17-6-4-5-10(8-17)9(2)15/h7,9-10H,3-6,8,15H2,1-2H3.
What are the key properties of 5-[3-(1-aminoethyl)piperidin-1-yl]-4-bromo-2-ethylpyridazin-3-one?
5-[3-(1-aminoethyl)piperidin-1-yl]-4-bromo-2-ethylpyridazin-3-one has a molecular weight of 329.24 g/mol, XLogP of 1.59, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(1-aminoethyl)piperidin-1-yl]-4-bromo-2-ethylpyridazin-3-one is sourced from PubChem (CID 114443647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).