5-(4-amino-3-ethylpiperidin-1-yl)-4-bromo-2-prop-2-enylpyridazin-3-one

C14H21BrN4O — CID 114446590

IUPAC5-(4-amino-3-ethylpiperidin-1-yl)-4-bromo-2-prop-2-enylpyridazin-3-one
SMILESC=CCn1ncc(N2CCC(N)C(CC)C2)c(Br)c1=O
InChIInChI=1S/C14H21BrN4O/c1-3-6-19-14(20)13(15)12(8-17-19)18-7-5-11(16)10(4-2)9-18/h3,8,10-11H,1,4-7,9,16H2,2H3
InChIKeyUIJILEUTALNAEU-UHFFFAOYSA-N
MW341.25 g/mol
LogP1.76
Rot. Bonds4

About 5-(4-amino-3-ethylpiperidin-1-yl)-4-bromo-2-prop-2-enylpyridazin-3-one

5-(4-amino-3-ethylpiperidin-1-yl)-4-bromo-2-prop-2-enylpyridazin-3-one (PubChem CID 114446590) has the molecular formula C14H21BrN4O and a molecular weight of 341.25 g/mol. Its IUPAC name is 5-(4-amino-3-ethylpiperidin-1-yl)-4-bromo-2-prop-2-enylpyridazin-3-one.

Molecular Properties

Compound Name5-(4-amino-3-ethylpiperidin-1-yl)-4-bromo-2-prop-2-enylpyridazin-3-one
PubChem CID114446590
Molecular FormulaC14H21BrN4O
Molecular Weight341.25 g/mol
Exact Mass340.09
IUPAC Name5-(4-amino-3-ethylpiperidin-1-yl)-4-bromo-2-prop-2-enylpyridazin-3-one
SMILESC=CCn1ncc(N2CCC(N)C(CC)C2)c(Br)c1=O
InChIInChI=1S/C14H21BrN4O/c1-3-6-19-14(20)13(15)12(8-17-19)18-7-5-11(16)10(4-2)9-18/h3,8,10-11H,1,4-7,9,16H2,2H3
InChIKeyUIJILEUTALNAEU-UHFFFAOYSA-N
XLogP1.76
TPSA64.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.25
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-(4-amino-3-ethylpiperidin-1-yl)-4-bromo-2-propylpyridazin-3-one
CID 114446601
4-bromo-5-[4-(methylamino)piperidin-1-yl]-2-prop-2-enylpyridazin-3-one
CID 114443592
5-[3-(aminomethyl)piperidin-1-yl]-4-bromo-2-prop-2-enylpyridazin-3-one
CID 114444351
5-(4-amino-3-ethylpiperidin-1-yl)-4-chloro-2-ethylpyridazin-3-one
CID 114446594
5-(4-amino-3-ethylpiperidin-1-yl)-2-butyl-4-chloropyridazin-3-one
CID 114446592
5-(3-amino-8-azabicyclo[3.2.1]octan-8-yl)-4-bromo-2-prop-2-enylpyridazin-3-one
CID 114444225
5-(3-amino-4-methylpiperidin-1-yl)-4-bromo-2-(2-hydroxyethyl)pyridazin-3-one
CID 114445381
5-(3-amino-4-methylpiperidin-1-yl)-4-bromo-2-(2-methoxyethyl)pyridazin-3-one
CID 114445372
4,5-dibromo-2-prop-2-enylpyridazin-3-one
CID 10541785
5-[(2-aminocyclopropyl)amino]-4-bromo-2-prop-2-enylpyridazin-3-one
CID 114443890
4-bromo-5-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-2-propylpyridazin-3-one
CID 114446954
4-bromo-2-ethyl-5-[(3R)-3-methylpiperazin-1-yl]pyridazin-3-one
CID 104976047

Frequently Asked Questions

What is the IUPAC name of 5-(4-amino-3-ethylpiperidin-1-yl)-4-bromo-2-prop-2-enylpyridazin-3-one?
The IUPAC name of 5-(4-amino-3-ethylpiperidin-1-yl)-4-bromo-2-prop-2-enylpyridazin-3-one (CID 114446590) is 5-(4-amino-3-ethylpiperidin-1-yl)-4-bromo-2-prop-2-enylpyridazin-3-one.
What is the SMILES notation for 5-(4-amino-3-ethylpiperidin-1-yl)-4-bromo-2-prop-2-enylpyridazin-3-one?
The canonical SMILES for 5-(4-amino-3-ethylpiperidin-1-yl)-4-bromo-2-prop-2-enylpyridazin-3-one is C=CCn1ncc(N2CCC(N)C(CC)C2)c(Br)c1=O.
What is the InChIKey of 5-(4-amino-3-ethylpiperidin-1-yl)-4-bromo-2-prop-2-enylpyridazin-3-one?
The InChIKey is UIJILEUTALNAEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21BrN4O/c1-3-6-19-14(20)13(15)12(8-17-19)18-7-5-11(16)10(4-2)9-18/h3,8,10-11H,1,4-7,9,16H2,2H3.
What are the key properties of 5-(4-amino-3-ethylpiperidin-1-yl)-4-bromo-2-prop-2-enylpyridazin-3-one?
5-(4-amino-3-ethylpiperidin-1-yl)-4-bromo-2-prop-2-enylpyridazin-3-one has a molecular weight of 341.25 g/mol, XLogP of 1.76, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-amino-3-ethylpiperidin-1-yl)-4-bromo-2-prop-2-enylpyridazin-3-one is sourced from PubChem (CID 114446590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).