4-bromo-5-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethylamino]-2-propan-2-ylpyridazin-3-one

C12H16BrN5O2 — CID 106418790

IUPAC4-bromo-5-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethylamino]-2-propan-2-ylpyridazin-3-one
SMILESCc1noc(CCNc2cnn(C(C)C)c(=O)c2Br)n1
InChIInChI=1S/C12H16BrN5O2/c1-7(2)18-12(19)11(13)9(6-15-18)14-5-4-10-16-8(3)17-20-10/h6-7,14H,4-5H2,1-3H3
InChIKeyRUXJYDGEBBUQRM-UHFFFAOYSA-N
MW342.20 g/mol
LogP1.93
Rot. Bonds5

About 4-bromo-5-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethylamino]-2-propan-2-ylpyridazin-3-one

4-bromo-5-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethylamino]-2-propan-2-ylpyridazin-3-one (PubChem CID 106418790) has the molecular formula C12H16BrN5O2 and a molecular weight of 342.20 g/mol. Its IUPAC name is 4-bromo-5-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethylamino]-2-propan-2-ylpyridazin-3-one.

Molecular Properties

Compound Name4-bromo-5-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethylamino]-2-propan-2-ylpyridazin-3-one
PubChem CID106418790
Molecular FormulaC12H16BrN5O2
Molecular Weight342.20 g/mol
Exact Mass341.05
IUPAC Name4-bromo-5-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethylamino]-2-propan-2-ylpyridazin-3-one
SMILESCc1noc(CCNc2cnn(C(C)C)c(=O)c2Br)n1
InChIInChI=1S/C12H16BrN5O2/c1-7(2)18-12(19)11(13)9(6-15-18)14-5-4-10-16-8(3)17-20-10/h6-7,14H,4-5H2,1-3H3
InChIKeyRUXJYDGEBBUQRM-UHFFFAOYSA-N
XLogP1.93
TPSA85.84 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.20
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

4-chloro-5-[(3-methyl-1,2,4-oxadiazol-5-yl)methylamino]-2-propan-2-ylpyridazin-3-one
CID 114434377
5-(3-aminopropylamino)-4-bromo-2-propan-2-ylpyridazin-3-one
CID 114444481
4-bromo-5-(2,2-dimethylpropylamino)-2-propan-2-ylpyridazin-3-one
CID 114434796
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
4-bromo-2-propan-2-yl-5-(prop-2-ynylamino)pyridazin-3-one
CID 114436905
4-bromo-5-(3-methylsulfonylpropylamino)-2-propan-2-ylpyridazin-3-one
CID 114434481
4-bromo-2-propan-2-yl-5-(2-pyrrolidin-1-ylethylamino)pyridazin-3-one
CID 114437350
4-bromo-2-propan-2-yl-5-(5,5,5-trifluoropentylamino)pyridazin-3-one
CID 114440849
4-bromo-5-[2-(4-methylpiperazin-1-yl)ethylamino]-2-propan-2-ylpyridazin-3-one
CID 114434164
4-bromo-5-(1,2-oxazol-5-ylmethylamino)-2-propan-2-ylpyridazin-3-one
CID 106419135
4-bromo-2-propan-2-yl-5-(2-thiomorpholin-4-ylethylamino)pyridazin-3-one
CID 106326018

Frequently Asked Questions

What is the IUPAC name of 4-bromo-5-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethylamino]-2-propan-2-ylpyridazin-3-one?
The IUPAC name of 4-bromo-5-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethylamino]-2-propan-2-ylpyridazin-3-one (CID 106418790) is 4-bromo-5-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethylamino]-2-propan-2-ylpyridazin-3-one.
What is the SMILES notation for 4-bromo-5-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethylamino]-2-propan-2-ylpyridazin-3-one?
The canonical SMILES for 4-bromo-5-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethylamino]-2-propan-2-ylpyridazin-3-one is Cc1noc(CCNc2cnn(C(C)C)c(=O)c2Br)n1.
What is the InChIKey of 4-bromo-5-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethylamino]-2-propan-2-ylpyridazin-3-one?
The InChIKey is RUXJYDGEBBUQRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrN5O2/c1-7(2)18-12(19)11(13)9(6-15-18)14-5-4-10-16-8(3)17-20-10/h6-7,14H,4-5H2,1-3H3.
What are the key properties of 4-bromo-5-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethylamino]-2-propan-2-ylpyridazin-3-one?
4-bromo-5-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethylamino]-2-propan-2-ylpyridazin-3-one has a molecular weight of 342.20 g/mol, XLogP of 1.93, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-5-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethylamino]-2-propan-2-ylpyridazin-3-one is sourced from PubChem (CID 106418790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).