4-bromo-5-[(6-oxopiperidin-3-yl)amino]-2-prop-2-enylpyridazin-3-one

C12H15BrN4O2 — CID 114437939

IUPAC4-bromo-5-[(6-oxopiperidin-3-yl)amino]-2-prop-2-enylpyridazin-3-one
SMILESC=CCn1ncc(NC2CCC(=O)NC2)c(Br)c1=O
InChIInChI=1S/C12H15BrN4O2/c1-2-5-17-12(19)11(13)9(7-15-17)16-8-3-4-10(18)14-6-8/h2,7-8,16H,1,3-6H2,(H,14,18)
InChIKeyIJBKHKXUUSITMC-UHFFFAOYSA-N
MW327.18 g/mol
LogP0.88
Rot. Bonds4

About 4-bromo-5-[(6-oxopiperidin-3-yl)amino]-2-prop-2-enylpyridazin-3-one

4-bromo-5-[(6-oxopiperidin-3-yl)amino]-2-prop-2-enylpyridazin-3-one (PubChem CID 114437939) has the molecular formula C12H15BrN4O2 and a molecular weight of 327.18 g/mol. Its IUPAC name is 4-bromo-5-[(6-oxopiperidin-3-yl)amino]-2-prop-2-enylpyridazin-3-one.

Molecular Properties

Compound Name4-bromo-5-[(6-oxopiperidin-3-yl)amino]-2-prop-2-enylpyridazin-3-one
PubChem CID114437939
Molecular FormulaC12H15BrN4O2
Molecular Weight327.18 g/mol
Exact Mass326.04
IUPAC Name4-bromo-5-[(6-oxopiperidin-3-yl)amino]-2-prop-2-enylpyridazin-3-one
SMILESC=CCn1ncc(NC2CCC(=O)NC2)c(Br)c1=O
InChIInChI=1S/C12H15BrN4O2/c1-2-5-17-12(19)11(13)9(7-15-17)16-8-3-4-10(18)14-6-8/h2,7-8,16H,1,3-6H2,(H,14,18)
InChIKeyIJBKHKXUUSITMC-UHFFFAOYSA-N
XLogP0.88
TPSA76.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.18
LogP ≤ 50.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-bromo-5-(cyclobutylamino)-2-prop-2-enylpyridazin-3-one
CID 114437022
4-bromo-2-methyl-5-[(6-oxopiperidin-3-yl)amino]pyridazin-3-one
CID 115624182
4-bromo-5-[(1-oxothian-4-yl)amino]-2-prop-2-enylpyridazin-3-one
CID 114442367
4-bromo-5-(2,3-dihydro-1H-inden-2-ylamino)-2-prop-2-enylpyridazin-3-one
CID 107850738
4-bromo-5-[(2-methylpiperidin-4-yl)amino]-2-prop-2-enylpyridazin-3-one
CID 106996090
4-bromo-5-[(3,3-dimethylcyclopentyl)amino]-2-prop-2-enylpyridazin-3-one
CID 114548054
4-bromo-2-ethyl-5-[(5-oxopyrrolidin-3-yl)amino]pyridazin-3-one
CID 106191769
5-[(2-aminocyclopropyl)amino]-4-bromo-2-prop-2-enylpyridazin-3-one
CID 114443890
5-(1,2,3,5,6,7,8,8a-octahydroindolizin-7-ylamino)-4-bromo-2-prop-2-enylpyridazin-3-one
CID 114440645
4-bromo-5-[(2-hydroxycycloheptyl)amino]-2-prop-2-enylpyridazin-3-one
CID 114441391
4-bromo-2-prop-2-enyl-5-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)pyridazin-3-one
CID 114437396
4-bromo-2-(2-methoxyethyl)-5-[(5-oxopyrrolidin-3-yl)amino]pyridazin-3-one
CID 106191911

Frequently Asked Questions

What is the IUPAC name of 4-bromo-5-[(6-oxopiperidin-3-yl)amino]-2-prop-2-enylpyridazin-3-one?
The IUPAC name of 4-bromo-5-[(6-oxopiperidin-3-yl)amino]-2-prop-2-enylpyridazin-3-one (CID 114437939) is 4-bromo-5-[(6-oxopiperidin-3-yl)amino]-2-prop-2-enylpyridazin-3-one.
What is the SMILES notation for 4-bromo-5-[(6-oxopiperidin-3-yl)amino]-2-prop-2-enylpyridazin-3-one?
The canonical SMILES for 4-bromo-5-[(6-oxopiperidin-3-yl)amino]-2-prop-2-enylpyridazin-3-one is C=CCn1ncc(NC2CCC(=O)NC2)c(Br)c1=O.
What is the InChIKey of 4-bromo-5-[(6-oxopiperidin-3-yl)amino]-2-prop-2-enylpyridazin-3-one?
The InChIKey is IJBKHKXUUSITMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrN4O2/c1-2-5-17-12(19)11(13)9(7-15-17)16-8-3-4-10(18)14-6-8/h2,7-8,16H,1,3-6H2,(H,14,18).
What are the key properties of 4-bromo-5-[(6-oxopiperidin-3-yl)amino]-2-prop-2-enylpyridazin-3-one?
4-bromo-5-[(6-oxopiperidin-3-yl)amino]-2-prop-2-enylpyridazin-3-one has a molecular weight of 327.18 g/mol, XLogP of 0.88, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-5-[(6-oxopiperidin-3-yl)amino]-2-prop-2-enylpyridazin-3-one is sourced from PubChem (CID 114437939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).