4-bromo-5-(but-3-ynylamino)-2-methylpyridazin-3-one

C9H10BrN3O — CID 115625317

IUPAC4-bromo-5-(but-3-ynylamino)-2-methylpyridazin-3-one
SMILESC#CCCNc1cnn(C)c(=O)c1Br
InChIInChI=1S/C9H10BrN3O/c1-3-4-5-11-7-6-12-13(2)9(14)8(7)10/h1,6,11H,4-5H2,2H3
InChIKeyIJQPOHUJFBVMEL-UHFFFAOYSA-N
MW256.10 g/mol
LogP0.98
Rot. Bonds3

About 4-bromo-5-(but-3-ynylamino)-2-methylpyridazin-3-one

4-bromo-5-(but-3-ynylamino)-2-methylpyridazin-3-one (PubChem CID 115625317) has the molecular formula C9H10BrN3O and a molecular weight of 256.10 g/mol. Its IUPAC name is 4-bromo-5-(but-3-ynylamino)-2-methylpyridazin-3-one.

Molecular Properties

Compound Name4-bromo-5-(but-3-ynylamino)-2-methylpyridazin-3-one
PubChem CID115625317
Molecular FormulaC9H10BrN3O
Molecular Weight256.10 g/mol
Exact Mass255.00
IUPAC Name4-bromo-5-(but-3-ynylamino)-2-methylpyridazin-3-one
SMILESC#CCCNc1cnn(C)c(=O)c1Br
InChIInChI=1S/C9H10BrN3O/c1-3-4-5-11-7-6-12-13(2)9(14)8(7)10/h1,6,11H,4-5H2,2H3
InChIKeyIJQPOHUJFBVMEL-UHFFFAOYSA-N
XLogP0.98
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.10
LogP ≤ 50.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-[2-(azepan-1-yl)ethylamino]-4-bromo-2-methylpyridazin-3-one
CID 115624040
4-bromo-5-(2-ethoxyethylamino)-2-methylpyridazin-3-one
CID 115624079
4-bromo-5-(hex-5-ynylamino)-2-propylpyridazin-3-one
CID 106214519
4-bromo-2-methyl-5-(pent-4-yn-2-ylamino)pyridazin-3-one
CID 115658848
4-bromo-2-methyl-5-[2-(quinolin-2-ylamino)ethylamino]pyridazin-3-one
CID 133303797
4-bromo-5-[2-(cycloheptylamino)ethylamino]-2-methylpyridazin-3-one
CID 114446788
4-bromo-5-[(5-hydroxy-4-methylpentyl)amino]-2-methylpyridazin-3-one
CID 113340114
4-bromo-5-hydrazinyl-2-methylpyridazin-3-one
CID 114443868
N-but-3-ynyl-5-cyclopropyl-1-methylpyrazol-4-amine
CID 130695754
5-[(2-amino-2-cyclopropylethyl)amino]-4-bromo-2-methylpyridazin-3-one
CID 114446694
4-bromo-2-methyl-5-[(1-methylsulfanylcyclopropyl)methylamino]pyridazin-3-one
CID 107268999
4-bromo-2-methyl-5-(3-methylpentan-3-ylamino)pyridazin-3-one
CID 106329404

Frequently Asked Questions

What is the IUPAC name of 4-bromo-5-(but-3-ynylamino)-2-methylpyridazin-3-one?
The IUPAC name of 4-bromo-5-(but-3-ynylamino)-2-methylpyridazin-3-one (CID 115625317) is 4-bromo-5-(but-3-ynylamino)-2-methylpyridazin-3-one.
What is the SMILES notation for 4-bromo-5-(but-3-ynylamino)-2-methylpyridazin-3-one?
The canonical SMILES for 4-bromo-5-(but-3-ynylamino)-2-methylpyridazin-3-one is C#CCCNc1cnn(C)c(=O)c1Br.
What is the InChIKey of 4-bromo-5-(but-3-ynylamino)-2-methylpyridazin-3-one?
The InChIKey is IJQPOHUJFBVMEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10BrN3O/c1-3-4-5-11-7-6-12-13(2)9(14)8(7)10/h1,6,11H,4-5H2,2H3.
What are the key properties of 4-bromo-5-(but-3-ynylamino)-2-methylpyridazin-3-one?
4-bromo-5-(but-3-ynylamino)-2-methylpyridazin-3-one has a molecular weight of 256.10 g/mol, XLogP of 0.98, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-5-(but-3-ynylamino)-2-methylpyridazin-3-one is sourced from PubChem (CID 115625317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).