4-bromo-5-[(5-methyl-1,2,4-oxadiazol-3-yl)methylamino]-2-(2-methylpropyl)pyridazin-3-one

C12H16BrN5O2 — CID 106402634

IUPAC4-bromo-5-[(5-methyl-1,2,4-oxadiazol-3-yl)methylamino]-2-(2-methylpropyl)pyridazin-3-one
SMILESCc1nc(CNc2cnn(CC(C)C)c(=O)c2Br)no1
InChIInChI=1S/C12H16BrN5O2/c1-7(2)6-18-12(19)11(13)9(4-15-18)14-5-10-16-8(3)20-17-10/h4,7,14H,5-6H2,1-3H3
InChIKeyJHNXLLSZKJGPKR-UHFFFAOYSA-N
MW342.20 g/mol
LogP1.97
Rot. Bonds5

About 4-bromo-5-[(5-methyl-1,2,4-oxadiazol-3-yl)methylamino]-2-(2-methylpropyl)pyridazin-3-one

4-bromo-5-[(5-methyl-1,2,4-oxadiazol-3-yl)methylamino]-2-(2-methylpropyl)pyridazin-3-one (PubChem CID 106402634) has the molecular formula C12H16BrN5O2 and a molecular weight of 342.20 g/mol. Its IUPAC name is 4-bromo-5-[(5-methyl-1,2,4-oxadiazol-3-yl)methylamino]-2-(2-methylpropyl)pyridazin-3-one.

Molecular Properties

Compound Name4-bromo-5-[(5-methyl-1,2,4-oxadiazol-3-yl)methylamino]-2-(2-methylpropyl)pyridazin-3-one
PubChem CID106402634
Molecular FormulaC12H16BrN5O2
Molecular Weight342.20 g/mol
Exact Mass341.05
IUPAC Name4-bromo-5-[(5-methyl-1,2,4-oxadiazol-3-yl)methylamino]-2-(2-methylpropyl)pyridazin-3-one
SMILESCc1nc(CNc2cnn(CC(C)C)c(=O)c2Br)no1
InChIInChI=1S/C12H16BrN5O2/c1-7(2)6-18-12(19)11(13)9(4-15-18)14-5-10-16-8(3)20-17-10/h4,7,14H,5-6H2,1-3H3
InChIKeyJHNXLLSZKJGPKR-UHFFFAOYSA-N
XLogP1.97
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 ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

4-bromo-2-butyl-5-[(5-methyl-1,2,4-oxadiazol-3-yl)methylamino]pyridazin-3-one
CID 106402637
4-bromo-2-[2-(dimethylamino)ethyl]-5-[(5-methyl-1,2,4-oxadiazol-3-yl)methylamino]pyridazin-3-one
CID 106402588
4-bromo-2-methyl-5-[(5-methyl-1,2,4-oxadiazol-3-yl)methylamino]pyridazin-3-one
CID 113243855
4-bromo-2-(2-hydroxyethyl)-5-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethylamino]pyridazin-3-one
CID 106418516
4-bromo-2-(2-methylpropyl)-5-[(1-methylpyrazol-4-yl)methylamino]pyridazin-3-one
CID 114435149
4-bromo-5-(4-methylpentylamino)-2-(2-methylpropyl)pyridazin-3-one
CID 114434648
2-[[5-bromo-1-(2-methylpropyl)-6-oxopyridazin-4-yl]amino]-N,N-dimethylacetamide
CID 114433014
4-[[[5-bromo-1-(2-methylpropyl)-6-oxopyridazin-4-yl]amino]methyl]-3H-1,3-thiazol-2-one
CID 106382117
4-bromo-5-[(2-fluorophenyl)methylamino]-2-(2-methylpropyl)pyridazin-3-one
CID 114432502
2-[[5-bromo-1-(2-methylpropyl)-6-oxopyridazin-4-yl]amino]-N-methylacetamide
CID 114432996
4-bromo-5-(2-ethoxyethylamino)-2-(2-methylpropyl)pyridazin-3-one
CID 114433703
4-chloro-2-(2-methoxyethyl)-5-[(5-methyl-1,2,4-oxadiazol-3-yl)methylamino]pyridazin-3-one
CID 103703243

Frequently Asked Questions

What is the IUPAC name of 4-bromo-5-[(5-methyl-1,2,4-oxadiazol-3-yl)methylamino]-2-(2-methylpropyl)pyridazin-3-one?
The IUPAC name of 4-bromo-5-[(5-methyl-1,2,4-oxadiazol-3-yl)methylamino]-2-(2-methylpropyl)pyridazin-3-one (CID 106402634) is 4-bromo-5-[(5-methyl-1,2,4-oxadiazol-3-yl)methylamino]-2-(2-methylpropyl)pyridazin-3-one.
What is the SMILES notation for 4-bromo-5-[(5-methyl-1,2,4-oxadiazol-3-yl)methylamino]-2-(2-methylpropyl)pyridazin-3-one?
The canonical SMILES for 4-bromo-5-[(5-methyl-1,2,4-oxadiazol-3-yl)methylamino]-2-(2-methylpropyl)pyridazin-3-one is Cc1nc(CNc2cnn(CC(C)C)c(=O)c2Br)no1.
What is the InChIKey of 4-bromo-5-[(5-methyl-1,2,4-oxadiazol-3-yl)methylamino]-2-(2-methylpropyl)pyridazin-3-one?
The InChIKey is JHNXLLSZKJGPKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrN5O2/c1-7(2)6-18-12(19)11(13)9(4-15-18)14-5-10-16-8(3)20-17-10/h4,7,14H,5-6H2,1-3H3.
What are the key properties of 4-bromo-5-[(5-methyl-1,2,4-oxadiazol-3-yl)methylamino]-2-(2-methylpropyl)pyridazin-3-one?
4-bromo-5-[(5-methyl-1,2,4-oxadiazol-3-yl)methylamino]-2-(2-methylpropyl)pyridazin-3-one has a molecular weight of 342.20 g/mol, XLogP of 1.97, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-5-[(5-methyl-1,2,4-oxadiazol-3-yl)methylamino]-2-(2-methylpropyl)pyridazin-3-one is sourced from PubChem (CID 106402634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).