4-bromo-2-methyl-5-(pent-4-yn-2-ylamino)pyridazin-3-one

C10H12BrN3O — CID 115658848

IUPAC4-bromo-2-methyl-5-(pent-4-yn-2-ylamino)pyridazin-3-one
SMILESC#CCC(C)Nc1cnn(C)c(=O)c1Br
InChIInChI=1S/C10H12BrN3O/c1-4-5-7(2)13-8-6-12-14(3)10(15)9(8)11/h1,6-7,13H,5H2,2-3H3
InChIKeySTTDXZFSTZKADR-UHFFFAOYSA-N
MW270.13 g/mol
LogP1.37
Rot. Bonds3

About 4-bromo-2-methyl-5-(pent-4-yn-2-ylamino)pyridazin-3-one

4-bromo-2-methyl-5-(pent-4-yn-2-ylamino)pyridazin-3-one (PubChem CID 115658848) has the molecular formula C10H12BrN3O and a molecular weight of 270.13 g/mol. Its IUPAC name is 4-bromo-2-methyl-5-(pent-4-yn-2-ylamino)pyridazin-3-one.

Molecular Properties

Compound Name4-bromo-2-methyl-5-(pent-4-yn-2-ylamino)pyridazin-3-one
PubChem CID115658848
Molecular FormulaC10H12BrN3O
Molecular Weight270.13 g/mol
Exact Mass269.02
IUPAC Name4-bromo-2-methyl-5-(pent-4-yn-2-ylamino)pyridazin-3-one
SMILESC#CCC(C)Nc1cnn(C)c(=O)c1Br
InChIInChI=1S/C10H12BrN3O/c1-4-5-7(2)13-8-6-12-14(3)10(15)9(8)11/h1,6-7,13H,5H2,2-3H3
InChIKeySTTDXZFSTZKADR-UHFFFAOYSA-N
XLogP1.37
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.13
LogP ≤ 51.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-bromo-5-(butan-2-ylamino)-2-methylpyridazin-3-one
CID 115623899
4-bromo-5-(hexan-2-ylamino)-2-methylpyridazin-3-one
CID 114436919
4-bromo-5-(pent-4-yn-2-ylamino)-2-(2,2,2-trifluoroethyl)pyridazin-3-one
CID 114442281
4-bromo-2-methyl-5-[[(2S)-1-(2-methylpropoxy)propan-2-yl]amino]pyridazin-3-one
CID 95624933
4-bromo-5-(pentan-2-ylamino)-2-prop-2-ynylpyridazin-3-one
CID 114431978
4-bromo-2-methyl-5-(2-methylpentan-3-ylamino)pyridazin-3-one
CID 115624134
4-bromo-5-(but-3-ynylamino)-2-methylpyridazin-3-one
CID 115625317
2-[(5-bromo-1-methyl-6-oxopyridazin-4-yl)amino]-3-methylbutanoic acid
CID 169493711
4-bromo-2-methyl-5-[1-(2-oxopyrrolidin-1-yl)propan-2-ylamino]pyridazin-3-one
CID 56789091
4-bromo-5-(1-hydroxypentan-3-ylamino)-2-methylpyridazin-3-one
CID 115644216
4-bromo-5-[1-(dimethylamino)propan-2-ylamino]-2-prop-2-ynylpyridazin-3-one
CID 114440975
4-bromo-2-methyl-5-(2-methylsulfinylpropylamino)pyridazin-3-one
CID 115764304

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-methyl-5-(pent-4-yn-2-ylamino)pyridazin-3-one?
The IUPAC name of 4-bromo-2-methyl-5-(pent-4-yn-2-ylamino)pyridazin-3-one (CID 115658848) is 4-bromo-2-methyl-5-(pent-4-yn-2-ylamino)pyridazin-3-one.
What is the SMILES notation for 4-bromo-2-methyl-5-(pent-4-yn-2-ylamino)pyridazin-3-one?
The canonical SMILES for 4-bromo-2-methyl-5-(pent-4-yn-2-ylamino)pyridazin-3-one is C#CCC(C)Nc1cnn(C)c(=O)c1Br.
What is the InChIKey of 4-bromo-2-methyl-5-(pent-4-yn-2-ylamino)pyridazin-3-one?
The InChIKey is STTDXZFSTZKADR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12BrN3O/c1-4-5-7(2)13-8-6-12-14(3)10(15)9(8)11/h1,6-7,13H,5H2,2-3H3.
What are the key properties of 4-bromo-2-methyl-5-(pent-4-yn-2-ylamino)pyridazin-3-one?
4-bromo-2-methyl-5-(pent-4-yn-2-ylamino)pyridazin-3-one has a molecular weight of 270.13 g/mol, XLogP of 1.37, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-methyl-5-(pent-4-yn-2-ylamino)pyridazin-3-one is sourced from PubChem (CID 115658848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).