4-bromo-5-(1,2-oxazol-5-ylmethylamino)-2-propan-2-ylpyridazin-3-one

C11H13BrN4O2 — CID 106419135

IUPAC4-bromo-5-(1,2-oxazol-5-ylmethylamino)-2-propan-2-ylpyridazin-3-one
SMILESCC(C)n1ncc(NCc2ccno2)c(Br)c1=O
InChIInChI=1S/C11H13BrN4O2/c1-7(2)16-11(17)10(12)9(6-14-16)13-5-8-3-4-15-18-8/h3-4,6-7,13H,5H2,1-2H3
InChIKeyFLWVDUKHSDBKCR-UHFFFAOYSA-N
MW313.16 g/mol
LogP2.19
Rot. Bonds4

About 4-bromo-5-(1,2-oxazol-5-ylmethylamino)-2-propan-2-ylpyridazin-3-one

4-bromo-5-(1,2-oxazol-5-ylmethylamino)-2-propan-2-ylpyridazin-3-one (PubChem CID 106419135) has the molecular formula C11H13BrN4O2 and a molecular weight of 313.16 g/mol. Its IUPAC name is 4-bromo-5-(1,2-oxazol-5-ylmethylamino)-2-propan-2-ylpyridazin-3-one.

Molecular Properties

Compound Name4-bromo-5-(1,2-oxazol-5-ylmethylamino)-2-propan-2-ylpyridazin-3-one
PubChem CID106419135
Molecular FormulaC11H13BrN4O2
Molecular Weight313.16 g/mol
Exact Mass312.02
IUPAC Name4-bromo-5-(1,2-oxazol-5-ylmethylamino)-2-propan-2-ylpyridazin-3-one
SMILESCC(C)n1ncc(NCc2ccno2)c(Br)c1=O
InChIInChI=1S/C11H13BrN4O2/c1-7(2)16-11(17)10(12)9(6-14-16)13-5-8-3-4-15-18-8/h3-4,6-7,13H,5H2,1-2H3
InChIKeyFLWVDUKHSDBKCR-UHFFFAOYSA-N
XLogP2.19
TPSA72.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.16
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-bromo-5-[(5-chlorothiophen-2-yl)methylamino]-2-propan-2-ylpyridazin-3-one
CID 114438575
4-bromo-5-[(4-chlorophenyl)methylamino]-2-propan-2-ylpyridazin-3-one
CID 114431125
4-bromo-5-(2,2-dimethylpropylamino)-2-propan-2-ylpyridazin-3-one
CID 114434796
4-bromo-2-propan-2-yl-5-(prop-2-ynylamino)pyridazin-3-one
CID 114436905
4-bromo-5-[(1,5-dimethylpyrazol-4-yl)methylamino]-2-propan-2-ylpyridazin-3-one
CID 106048170
4-bromo-2-propan-2-yl-5-(5,5,5-trifluoropentylamino)pyridazin-3-one
CID 114440849
4-bromo-5-[(2,2-difluoro-3-hydroxypropyl)amino]-2-propan-2-ylpyridazin-3-one
CID 106177976
5-(3-aminopropylamino)-4-bromo-2-propan-2-ylpyridazin-3-one
CID 114444481
4-bromo-5-[(2-methyl-1,3-thiazol-4-yl)methylamino]-2-propan-2-ylpyridazin-3-one
CID 114435063
4-bromo-5-[(2-ethyl-2-hydroxybutyl)amino]-2-propan-2-ylpyridazin-3-one
CID 114439279
4-bromo-2-propan-2-yl-5-(2-pyridin-2-ylethylamino)pyridazin-3-one
CID 114431069
4-bromo-5-(4-methoxybutylamino)-2-propan-2-ylpyridazin-3-one
CID 114436294

Frequently Asked Questions

What is the IUPAC name of 4-bromo-5-(1,2-oxazol-5-ylmethylamino)-2-propan-2-ylpyridazin-3-one?
The IUPAC name of 4-bromo-5-(1,2-oxazol-5-ylmethylamino)-2-propan-2-ylpyridazin-3-one (CID 106419135) is 4-bromo-5-(1,2-oxazol-5-ylmethylamino)-2-propan-2-ylpyridazin-3-one.
What is the SMILES notation for 4-bromo-5-(1,2-oxazol-5-ylmethylamino)-2-propan-2-ylpyridazin-3-one?
The canonical SMILES for 4-bromo-5-(1,2-oxazol-5-ylmethylamino)-2-propan-2-ylpyridazin-3-one is CC(C)n1ncc(NCc2ccno2)c(Br)c1=O.
What is the InChIKey of 4-bromo-5-(1,2-oxazol-5-ylmethylamino)-2-propan-2-ylpyridazin-3-one?
The InChIKey is FLWVDUKHSDBKCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrN4O2/c1-7(2)16-11(17)10(12)9(6-14-16)13-5-8-3-4-15-18-8/h3-4,6-7,13H,5H2,1-2H3.
What are the key properties of 4-bromo-5-(1,2-oxazol-5-ylmethylamino)-2-propan-2-ylpyridazin-3-one?
4-bromo-5-(1,2-oxazol-5-ylmethylamino)-2-propan-2-ylpyridazin-3-one has a molecular weight of 313.16 g/mol, XLogP of 2.19, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-5-(1,2-oxazol-5-ylmethylamino)-2-propan-2-ylpyridazin-3-one is sourced from PubChem (CID 106419135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).