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

C12H15ClN4O2 — CID 114436804

IUPAC4-chloro-5-[(2-oxopiperidin-3-yl)amino]-2-prop-2-enylpyridazin-3-one
SMILESC=CCn1ncc(NC2CCCNC2=O)c(Cl)c1=O
InChIInChI=1S/C12H15ClN4O2/c1-2-6-17-12(19)10(13)9(7-15-17)16-8-4-3-5-14-11(8)18/h2,7-8,16H,1,3-6H2,(H,14,18)
InChIKeyFMDVONAJTGAAOA-UHFFFAOYSA-N
MW282.73 g/mol
LogP0.77
Rot. Bonds4

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

4-chloro-5-[(2-oxopiperidin-3-yl)amino]-2-prop-2-enylpyridazin-3-one (PubChem CID 114436804) has the molecular formula C12H15ClN4O2 and a molecular weight of 282.73 g/mol. Its IUPAC name is 4-chloro-5-[(2-oxopiperidin-3-yl)amino]-2-prop-2-enylpyridazin-3-one.

Molecular Properties

Compound Name4-chloro-5-[(2-oxopiperidin-3-yl)amino]-2-prop-2-enylpyridazin-3-one
PubChem CID114436804
Molecular FormulaC12H15ClN4O2
Molecular Weight282.73 g/mol
Exact Mass282.09
IUPAC Name4-chloro-5-[(2-oxopiperidin-3-yl)amino]-2-prop-2-enylpyridazin-3-one
SMILESC=CCn1ncc(NC2CCCNC2=O)c(Cl)c1=O
InChIInChI=1S/C12H15ClN4O2/c1-2-6-17-12(19)10(13)9(7-15-17)16-8-4-3-5-14-11(8)18/h2,7-8,16H,1,3-6H2,(H,14,18)
InChIKeyFMDVONAJTGAAOA-UHFFFAOYSA-N
XLogP0.77
TPSA76.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.73
LogP ≤ 50.77
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-chloro-2-(2-methylpropyl)-5-[(2-oxopiperidin-3-yl)amino]pyridazin-3-one
CID 114436816
4-chloro-5-(cyclohexylamino)-2-prop-2-enylpyridazin-3-one
CID 114431194
3-[(5-chloro-1-methyl-6-oxopyridazin-4-yl)amino]azepan-2-one
CID 121476454
5-[[2-(aminomethyl)cyclopentyl]amino]-4-chloro-2-prop-2-enylpyridazin-3-one
CID 114445881
4-chloro-5-[(3-hydroxycyclobutyl)amino]-2-prop-2-enylpyridazin-3-one
CID 114439723
4-chloro-2-prop-2-enyl-5-[(4-propylcyclohexyl)amino]pyridazin-3-one
CID 114435909
4-chloro-5-[(1-cyclopropylpyrrolidin-3-yl)amino]-2-prop-2-enylpyridazin-3-one
CID 114436316
4-chloro-5-[(3-hydroxycyclohexyl)methylamino]-2-prop-2-enylpyridazin-3-one
CID 106136812
5-[3-(aminomethyl)pentan-3-ylamino]-4-chloro-2-prop-2-enylpyridazin-3-one
CID 114445292
4-chloro-5-[(1-ethylpiperidin-4-yl)methylamino]-2-prop-2-enylpyridazin-3-one
CID 114436226
4-bromo-2-butyl-5-[(2-oxopiperidin-3-yl)amino]pyridazin-3-one
CID 114436813
4-chloro-5-[(1-hydroxycyclopentyl)methylamino]-2-prop-2-enylpyridazin-3-one
CID 114439293

Frequently Asked Questions

What is the IUPAC name of 4-chloro-5-[(2-oxopiperidin-3-yl)amino]-2-prop-2-enylpyridazin-3-one?
The IUPAC name of 4-chloro-5-[(2-oxopiperidin-3-yl)amino]-2-prop-2-enylpyridazin-3-one (CID 114436804) is 4-chloro-5-[(2-oxopiperidin-3-yl)amino]-2-prop-2-enylpyridazin-3-one.
What is the SMILES notation for 4-chloro-5-[(2-oxopiperidin-3-yl)amino]-2-prop-2-enylpyridazin-3-one?
The canonical SMILES for 4-chloro-5-[(2-oxopiperidin-3-yl)amino]-2-prop-2-enylpyridazin-3-one is C=CCn1ncc(NC2CCCNC2=O)c(Cl)c1=O.
What is the InChIKey of 4-chloro-5-[(2-oxopiperidin-3-yl)amino]-2-prop-2-enylpyridazin-3-one?
The InChIKey is FMDVONAJTGAAOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClN4O2/c1-2-6-17-12(19)10(13)9(7-15-17)16-8-4-3-5-14-11(8)18/h2,7-8,16H,1,3-6H2,(H,14,18).
What are the key properties of 4-chloro-5-[(2-oxopiperidin-3-yl)amino]-2-prop-2-enylpyridazin-3-one?
4-chloro-5-[(2-oxopiperidin-3-yl)amino]-2-prop-2-enylpyridazin-3-one has a molecular weight of 282.73 g/mol, XLogP of 0.77, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-5-[(2-oxopiperidin-3-yl)amino]-2-prop-2-enylpyridazin-3-one is sourced from PubChem (CID 114436804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).