4-bromo-2-propan-2-yl-5-(prop-2-ynylamino)pyridazin-3-one

C10H12BrN3O — CID 114436905

IUPAC4-bromo-2-propan-2-yl-5-(prop-2-ynylamino)pyridazin-3-one
SMILESC#CCNc1cnn(C(C)C)c(=O)c1Br
InChIInChI=1S/C10H12BrN3O/c1-4-5-12-8-6-13-14(7(2)3)10(15)9(8)11/h1,6-7,12H,5H2,2-3H3
InChIKeyDNHOLBYIHUVXQL-UHFFFAOYSA-N
MW270.13 g/mol
LogP1.63
Rot. Bonds3

About 4-bromo-2-propan-2-yl-5-(prop-2-ynylamino)pyridazin-3-one

4-bromo-2-propan-2-yl-5-(prop-2-ynylamino)pyridazin-3-one (PubChem CID 114436905) has the molecular formula C10H12BrN3O and a molecular weight of 270.13 g/mol. Its IUPAC name is 4-bromo-2-propan-2-yl-5-(prop-2-ynylamino)pyridazin-3-one.

Molecular Properties

Compound Name4-bromo-2-propan-2-yl-5-(prop-2-ynylamino)pyridazin-3-one
PubChem CID114436905
Molecular FormulaC10H12BrN3O
Molecular Weight270.13 g/mol
Exact Mass269.02
IUPAC Name4-bromo-2-propan-2-yl-5-(prop-2-ynylamino)pyridazin-3-one
SMILESC#CCNc1cnn(C(C)C)c(=O)c1Br
InChIInChI=1S/C10H12BrN3O/c1-4-5-12-8-6-13-14(7(2)3)10(15)9(8)11/h1,6-7,12H,5H2,2-3H3
InChIKeyDNHOLBYIHUVXQL-UHFFFAOYSA-N
XLogP1.63
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 ≤ 51.63
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-(2,2-dimethylpropylamino)-2-propan-2-ylpyridazin-3-one
CID 114434796
5-(3-aminopropylamino)-4-bromo-2-propan-2-ylpyridazin-3-one
CID 114444481
4-bromo-2-propan-2-yl-5-(2-pyrrolidin-1-ylethylamino)pyridazin-3-one
CID 114437350
4-bromo-5-[(2-ethyl-2-hydroxybutyl)amino]-2-propan-2-ylpyridazin-3-one
CID 114439279
4-bromo-5-[(1-methylsulfanylcyclopropyl)methylamino]-2-propan-2-ylpyridazin-3-one
CID 114116816
4-bromo-5-[(2,2-difluoro-3-hydroxypropyl)amino]-2-propan-2-ylpyridazin-3-one
CID 106177976
4-bromo-5-(4-methoxybutylamino)-2-propan-2-ylpyridazin-3-one
CID 114436294
4-bromo-5-[(4-chlorophenyl)methylamino]-2-propan-2-ylpyridazin-3-one
CID 114431125
N-[1-[(5-bromo-6-oxo-1-propan-2-ylpyridazin-4-yl)amino]-2-methylpropan-2-yl]methanesulfonamide
CID 114438205
4-bromo-5-(3-methylsulfonylpropylamino)-2-propan-2-ylpyridazin-3-one
CID 114434481
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

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-propan-2-yl-5-(prop-2-ynylamino)pyridazin-3-one?
The IUPAC name of 4-bromo-2-propan-2-yl-5-(prop-2-ynylamino)pyridazin-3-one (CID 114436905) is 4-bromo-2-propan-2-yl-5-(prop-2-ynylamino)pyridazin-3-one.
What is the SMILES notation for 4-bromo-2-propan-2-yl-5-(prop-2-ynylamino)pyridazin-3-one?
The canonical SMILES for 4-bromo-2-propan-2-yl-5-(prop-2-ynylamino)pyridazin-3-one is C#CCNc1cnn(C(C)C)c(=O)c1Br.
What is the InChIKey of 4-bromo-2-propan-2-yl-5-(prop-2-ynylamino)pyridazin-3-one?
The InChIKey is DNHOLBYIHUVXQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12BrN3O/c1-4-5-12-8-6-13-14(7(2)3)10(15)9(8)11/h1,6-7,12H,5H2,2-3H3.
What are the key properties of 4-bromo-2-propan-2-yl-5-(prop-2-ynylamino)pyridazin-3-one?
4-bromo-2-propan-2-yl-5-(prop-2-ynylamino)pyridazin-3-one has a molecular weight of 270.13 g/mol, XLogP of 1.63, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-propan-2-yl-5-(prop-2-ynylamino)pyridazin-3-one is sourced from PubChem (CID 114436905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).