4-chloro-5-[(5-ethyl-1,3-oxazol-2-yl)methylamino]-2-prop-2-enylpyridazin-3-one

C13H15ClN4O2 — CID 106373441

IUPAC4-chloro-5-[(5-ethyl-1,3-oxazol-2-yl)methylamino]-2-prop-2-enylpyridazin-3-one
SMILESC=CCn1ncc(NCc2ncc(CC)o2)c(Cl)c1=O
InChIInChI=1S/C13H15ClN4O2/c1-3-5-18-13(19)12(14)10(7-17-18)15-8-11-16-6-9(4-2)20-11/h3,6-7,15H,1,4-5,8H2,2H3
InChIKeyNNNXMEGYOMOVPB-UHFFFAOYSA-N
MW294.74 g/mol
LogP2.25
Rot. Bonds6

About 4-chloro-5-[(5-ethyl-1,3-oxazol-2-yl)methylamino]-2-prop-2-enylpyridazin-3-one

4-chloro-5-[(5-ethyl-1,3-oxazol-2-yl)methylamino]-2-prop-2-enylpyridazin-3-one (PubChem CID 106373441) has the molecular formula C13H15ClN4O2 and a molecular weight of 294.74 g/mol. Its IUPAC name is 4-chloro-5-[(5-ethyl-1,3-oxazol-2-yl)methylamino]-2-prop-2-enylpyridazin-3-one.

Molecular Properties

Compound Name4-chloro-5-[(5-ethyl-1,3-oxazol-2-yl)methylamino]-2-prop-2-enylpyridazin-3-one
PubChem CID106373441
Molecular FormulaC13H15ClN4O2
Molecular Weight294.74 g/mol
Exact Mass294.09
IUPAC Name4-chloro-5-[(5-ethyl-1,3-oxazol-2-yl)methylamino]-2-prop-2-enylpyridazin-3-one
SMILESC=CCn1ncc(NCc2ncc(CC)o2)c(Cl)c1=O
InChIInChI=1S/C13H15ClN4O2/c1-3-5-18-13(19)12(14)10(7-17-18)15-8-11-16-6-9(4-2)20-11/h3,6-7,15H,1,4-5,8H2,2H3
InChIKeyNNNXMEGYOMOVPB-UHFFFAOYSA-N
XLogP2.25
TPSA72.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.74
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-chloro-5-(1,2,4-oxadiazol-3-ylmethylamino)-2-prop-2-enylpyridazin-3-one
CID 106403227
4-chloro-5-[(5-chlorothiophen-2-yl)methylamino]-2-prop-2-enylpyridazin-3-one
CID 114438563
4-chloro-2-prop-2-enyl-5-(1,3-thiazol-2-ylmethylamino)pyridazin-3-one
CID 114435077
4-chloro-5-[(5-methyl-1,3-oxazol-2-yl)methylamino]-2-propylpyridazin-3-one
CID 106373847
4-chloro-5-[(4-methyl-1,3-thiazol-5-yl)methylamino]-2-prop-2-enylpyridazin-3-one
CID 114437750
4-chloro-2-prop-2-enyl-5-[(2,2,3,3-tetramethylcyclopropyl)methylamino]pyridazin-3-one
CID 114439997
4-chloro-5-(2-methylpentan-2-ylamino)-2-prop-2-enylpyridazin-3-one
CID 114442133
4-bromo-2-butyl-5-[(5-ethyl-1,3-oxazol-2-yl)methylamino]pyridazin-3-one
CID 106373407
4-chloro-5-[(1-ethylpiperidin-4-yl)methylamino]-2-prop-2-enylpyridazin-3-one
CID 114436226
4-chloro-5-[(2-methoxy-4-pyridinyl)methylamino]-2-prop-2-enylpyridazin-3-one
CID 114437531
4-chloro-5-[(2-ethyl-4-hydroxybutyl)amino]-2-prop-2-enylpyridazin-3-one
CID 114440315
4-chloro-2-prop-2-enyl-5-(2-prop-2-enylsulfanylethylamino)pyridazin-3-one
CID 106430052

Frequently Asked Questions

What is the IUPAC name of 4-chloro-5-[(5-ethyl-1,3-oxazol-2-yl)methylamino]-2-prop-2-enylpyridazin-3-one?
The IUPAC name of 4-chloro-5-[(5-ethyl-1,3-oxazol-2-yl)methylamino]-2-prop-2-enylpyridazin-3-one (CID 106373441) is 4-chloro-5-[(5-ethyl-1,3-oxazol-2-yl)methylamino]-2-prop-2-enylpyridazin-3-one.
What is the SMILES notation for 4-chloro-5-[(5-ethyl-1,3-oxazol-2-yl)methylamino]-2-prop-2-enylpyridazin-3-one?
The canonical SMILES for 4-chloro-5-[(5-ethyl-1,3-oxazol-2-yl)methylamino]-2-prop-2-enylpyridazin-3-one is C=CCn1ncc(NCc2ncc(CC)o2)c(Cl)c1=O.
What is the InChIKey of 4-chloro-5-[(5-ethyl-1,3-oxazol-2-yl)methylamino]-2-prop-2-enylpyridazin-3-one?
The InChIKey is NNNXMEGYOMOVPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClN4O2/c1-3-5-18-13(19)12(14)10(7-17-18)15-8-11-16-6-9(4-2)20-11/h3,6-7,15H,1,4-5,8H2,2H3.
What are the key properties of 4-chloro-5-[(5-ethyl-1,3-oxazol-2-yl)methylamino]-2-prop-2-enylpyridazin-3-one?
4-chloro-5-[(5-ethyl-1,3-oxazol-2-yl)methylamino]-2-prop-2-enylpyridazin-3-one has a molecular weight of 294.74 g/mol, XLogP of 2.25, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-5-[(5-ethyl-1,3-oxazol-2-yl)methylamino]-2-prop-2-enylpyridazin-3-one is sourced from PubChem (CID 106373441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).