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

C11H12BrN3O — CID 114436899

IUPAC4-bromo-2-(cyclopropylmethyl)-5-(prop-2-ynylamino)pyridazin-3-one
SMILESC#CCNc1cnn(CC2CC2)c(=O)c1Br
InChIInChI=1S/C11H12BrN3O/c1-2-5-13-9-6-14-15(7-8-3-4-8)11(16)10(9)12/h1,6,8,13H,3-5,7H2
InChIKeySWWYPZJTXVEMJV-UHFFFAOYSA-N
MW282.14 g/mol
LogP1.46
Rot. Bonds4

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

4-bromo-2-(cyclopropylmethyl)-5-(prop-2-ynylamino)pyridazin-3-one (PubChem CID 114436899) has the molecular formula C11H12BrN3O and a molecular weight of 282.14 g/mol. Its IUPAC name is 4-bromo-2-(cyclopropylmethyl)-5-(prop-2-ynylamino)pyridazin-3-one.

Molecular Properties

Compound Name4-bromo-2-(cyclopropylmethyl)-5-(prop-2-ynylamino)pyridazin-3-one
PubChem CID114436899
Molecular FormulaC11H12BrN3O
Molecular Weight282.14 g/mol
Exact Mass281.02
IUPAC Name4-bromo-2-(cyclopropylmethyl)-5-(prop-2-ynylamino)pyridazin-3-one
SMILESC#CCNc1cnn(CC2CC2)c(=O)c1Br
InChIInChI=1S/C11H12BrN3O/c1-2-5-13-9-6-14-15(7-8-3-4-8)11(16)10(9)12/h1,6,8,13H,3-5,7H2
InChIKeySWWYPZJTXVEMJV-UHFFFAOYSA-N
XLogP1.46
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.14
LogP ≤ 51.46
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-2-(cyclopropylmethyl)-5-(methylamino)pyridazin-3-one
CID 114431676
4-bromo-2-(cyclopropylmethyl)-5-(2,2-difluoroethylamino)pyridazin-3-one
CID 114440775
4-bromo-2-(cyclopropylmethyl)-5-[[3-(dimethylamino)-2,2-dimethylpropyl]amino]pyridazin-3-one
CID 114432134
4-bromo-2-(cyclopropylmethyl)-5-(3-methoxypropylamino)pyridazin-3-one
CID 114432904
4-bromo-2-(cyclopropylmethyl)-5-(2-methoxypropylamino)pyridazin-3-one
CID 102698914
4-bromo-2-(cyclopropylmethyl)-5-[3-(ethylamino)propylamino]pyridazin-3-one
CID 114444121
5-(benzylamino)-4-bromo-2-(cyclopropylmethyl)pyridazin-3-one
CID 114432064
3-[[5-bromo-1-(cyclopropylmethyl)-6-oxopyridazin-4-yl]amino]-N,N-dimethylpropanamide
CID 114434107
4-bromo-2-(cyclopropylmethyl)-5-[(2-methylcyclohexyl)methylamino]pyridazin-3-one
CID 114436117
4-bromo-2-(cyclopropylmethyl)-5-[2-[ethyl(methyl)amino]ethylamino]pyridazin-3-one
CID 114437293
4-bromo-2-(cyclopropylmethyl)-5-[(2-hydroxy-4-methylpentyl)amino]pyridazin-3-one
CID 107153488
4-bromo-2-(cyclopropylmethyl)-5-[(3-ethyl-2-hydroxypentyl)amino]pyridazin-3-one
CID 106287739

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-(cyclopropylmethyl)-5-(prop-2-ynylamino)pyridazin-3-one?
The IUPAC name of 4-bromo-2-(cyclopropylmethyl)-5-(prop-2-ynylamino)pyridazin-3-one (CID 114436899) is 4-bromo-2-(cyclopropylmethyl)-5-(prop-2-ynylamino)pyridazin-3-one.
What is the SMILES notation for 4-bromo-2-(cyclopropylmethyl)-5-(prop-2-ynylamino)pyridazin-3-one?
The canonical SMILES for 4-bromo-2-(cyclopropylmethyl)-5-(prop-2-ynylamino)pyridazin-3-one is C#CCNc1cnn(CC2CC2)c(=O)c1Br.
What is the InChIKey of 4-bromo-2-(cyclopropylmethyl)-5-(prop-2-ynylamino)pyridazin-3-one?
The InChIKey is SWWYPZJTXVEMJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrN3O/c1-2-5-13-9-6-14-15(7-8-3-4-8)11(16)10(9)12/h1,6,8,13H,3-5,7H2.
What are the key properties of 4-bromo-2-(cyclopropylmethyl)-5-(prop-2-ynylamino)pyridazin-3-one?
4-bromo-2-(cyclopropylmethyl)-5-(prop-2-ynylamino)pyridazin-3-one has a molecular weight of 282.14 g/mol, XLogP of 1.46, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-(cyclopropylmethyl)-5-(prop-2-ynylamino)pyridazin-3-one is sourced from PubChem (CID 114436899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).