4-bromo-2-ethyl-5-[4-[1-(methylamino)ethyl]piperidin-1-yl]pyridazin-3-one

C14H23BrN4O — CID 114443681

IUPAC4-bromo-2-ethyl-5-[4-[1-(methylamino)ethyl]piperidin-1-yl]pyridazin-3-one
SMILESCCn1ncc(N2CCC(C(C)NC)CC2)c(Br)c1=O
InChIInChI=1S/C14H23BrN4O/c1-4-19-14(20)13(15)12(9-17-19)18-7-5-11(6-8-18)10(2)16-3/h9-11,16H,4-8H2,1-3H3
InChIKeyNFXXFQSUEJFOGB-UHFFFAOYSA-N
MW343.27 g/mol
LogP1.85
Rot. Bonds4

About 4-bromo-2-ethyl-5-[4-[1-(methylamino)ethyl]piperidin-1-yl]pyridazin-3-one

4-bromo-2-ethyl-5-[4-[1-(methylamino)ethyl]piperidin-1-yl]pyridazin-3-one (PubChem CID 114443681) has the molecular formula C14H23BrN4O and a molecular weight of 343.27 g/mol. Its IUPAC name is 4-bromo-2-ethyl-5-[4-[1-(methylamino)ethyl]piperidin-1-yl]pyridazin-3-one.

Molecular Properties

Compound Name4-bromo-2-ethyl-5-[4-[1-(methylamino)ethyl]piperidin-1-yl]pyridazin-3-one
PubChem CID114443681
Molecular FormulaC14H23BrN4O
Molecular Weight343.27 g/mol
Exact Mass342.11
IUPAC Name4-bromo-2-ethyl-5-[4-[1-(methylamino)ethyl]piperidin-1-yl]pyridazin-3-one
SMILESCCn1ncc(N2CCC(C(C)NC)CC2)c(Br)c1=O
InChIInChI=1S/C14H23BrN4O/c1-4-19-14(20)13(15)12(9-17-19)18-7-5-11(6-8-18)10(2)16-3/h9-11,16H,4-8H2,1-3H3
InChIKeyNFXXFQSUEJFOGB-UHFFFAOYSA-N
XLogP1.85
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.27
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-chloro-2-(2-hydroxyethyl)-5-[4-[1-(methylamino)ethyl]piperidin-1-yl]pyridazin-3-one
CID 114443685
5-[3-(1-aminoethyl)piperidin-1-yl]-4-bromo-2-ethylpyridazin-3-one
CID 114443647
4-bromo-2-(2-hydroxyethyl)-5-[4-(methylamino)piperidin-1-yl]pyridazin-3-one
CID 114443580
4-bromo-2-ethyl-5-[(3R)-3-methylpiperazin-1-yl]pyridazin-3-one
CID 104976047
4-bromo-5-(1,4-diazepan-1-yl)-2-ethylpyridazin-3-one
CID 114430996
4-bromo-5-[4-(methylamino)piperidin-1-yl]-2-prop-2-enylpyridazin-3-one
CID 114443592
methyl 2-[4-[3-(1-aminoethyl)pyrrolidin-1-yl]-5-bromo-6-oxopyridazin-1-yl]acetate
CID 114447156
4-bromo-5-(dicyclopropylmethylamino)-2-ethylpyridazin-3-one
CID 114435700
4-bromo-5-[4-[2-(methylamino)ethyl]piperidin-1-yl]-2-propan-2-ylpyridazin-3-one
CID 114445508
4-bromo-2-butyl-5-(1-cyclopropylethylamino)pyridazin-3-one
CID 114433336
5-[3-(1-aminoethyl)piperidin-1-yl]-4-bromo-2-propylpyridazin-3-one
CID 114443644
4-bromo-5-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-2-propylpyridazin-3-one
CID 114446954

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-ethyl-5-[4-[1-(methylamino)ethyl]piperidin-1-yl]pyridazin-3-one?
The IUPAC name of 4-bromo-2-ethyl-5-[4-[1-(methylamino)ethyl]piperidin-1-yl]pyridazin-3-one (CID 114443681) is 4-bromo-2-ethyl-5-[4-[1-(methylamino)ethyl]piperidin-1-yl]pyridazin-3-one.
What is the SMILES notation for 4-bromo-2-ethyl-5-[4-[1-(methylamino)ethyl]piperidin-1-yl]pyridazin-3-one?
The canonical SMILES for 4-bromo-2-ethyl-5-[4-[1-(methylamino)ethyl]piperidin-1-yl]pyridazin-3-one is CCn1ncc(N2CCC(C(C)NC)CC2)c(Br)c1=O.
What is the InChIKey of 4-bromo-2-ethyl-5-[4-[1-(methylamino)ethyl]piperidin-1-yl]pyridazin-3-one?
The InChIKey is NFXXFQSUEJFOGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23BrN4O/c1-4-19-14(20)13(15)12(9-17-19)18-7-5-11(6-8-18)10(2)16-3/h9-11,16H,4-8H2,1-3H3.
What are the key properties of 4-bromo-2-ethyl-5-[4-[1-(methylamino)ethyl]piperidin-1-yl]pyridazin-3-one?
4-bromo-2-ethyl-5-[4-[1-(methylamino)ethyl]piperidin-1-yl]pyridazin-3-one has a molecular weight of 343.27 g/mol, XLogP of 1.85, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-ethyl-5-[4-[1-(methylamino)ethyl]piperidin-1-yl]pyridazin-3-one is sourced from PubChem (CID 114443681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).