4-bromo-2-(2-methoxyethyl)-5-(pent-3-ynylamino)pyridazin-3-one

C12H16BrN3O2 — CID 114443473

IUPAC4-bromo-2-(2-methoxyethyl)-5-(pent-3-ynylamino)pyridazin-3-one
SMILESCC#CCCNc1cnn(CCOC)c(=O)c1Br
InChIInChI=1S/C12H16BrN3O2/c1-3-4-5-6-14-10-9-15-16(7-8-18-2)12(17)11(10)13/h9,14H,5-8H2,1-2H3
InChIKeyGCXJYMKNQNRTDA-UHFFFAOYSA-N
MW314.18 g/mol
LogP1.48
Rot. Bonds6

About 4-bromo-2-(2-methoxyethyl)-5-(pent-3-ynylamino)pyridazin-3-one

4-bromo-2-(2-methoxyethyl)-5-(pent-3-ynylamino)pyridazin-3-one (PubChem CID 114443473) has the molecular formula C12H16BrN3O2 and a molecular weight of 314.18 g/mol. Its IUPAC name is 4-bromo-2-(2-methoxyethyl)-5-(pent-3-ynylamino)pyridazin-3-one.

Molecular Properties

Compound Name4-bromo-2-(2-methoxyethyl)-5-(pent-3-ynylamino)pyridazin-3-one
PubChem CID114443473
Molecular FormulaC12H16BrN3O2
Molecular Weight314.18 g/mol
Exact Mass313.04
IUPAC Name4-bromo-2-(2-methoxyethyl)-5-(pent-3-ynylamino)pyridazin-3-one
SMILESCC#CCCNc1cnn(CCOC)c(=O)c1Br
InChIInChI=1S/C12H16BrN3O2/c1-3-4-5-6-14-10-9-15-16(7-8-18-2)12(17)11(10)13/h9,14H,5-8H2,1-2H3
InChIKeyGCXJYMKNQNRTDA-UHFFFAOYSA-N
XLogP1.48
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.18
LogP ≤ 51.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

4-[[5-bromo-1-(2-methoxyethyl)-6-oxopyridazin-4-yl]amino]butanamide
CID 114433893
methyl 2-[[5-bromo-1-(2-methoxyethyl)-6-oxopyridazin-4-yl]amino]acetate
CID 114432347
tert-butyl N-[2-[[5-bromo-1-(2-methoxyethyl)-6-oxopyridazin-4-yl]amino]ethyl]carbamate
CID 104933125
4-bromo-2-(2-methoxyethyl)-5-[(3-methyl-2-propan-2-ylbutyl)amino]pyridazin-3-one
CID 102913926
3-[[5-bromo-1-(2-methoxyethyl)-6-oxopyridazin-4-yl]amino]-N-propylpropanamide
CID 114436554
4-bromo-2-(2-methoxyethyl)-5-(2-pyrrolidin-2-ylethylamino)pyridazin-3-one
CID 114794546
4-bromo-5-[(2,2-difluoro-3-hydroxypropyl)amino]-2-(2-methoxyethyl)pyridazin-3-one
CID 106177918
4-bromo-2-(2-methoxyethyl)-5-(2-methylsulfinylpropylamino)pyridazin-3-one
CID 114442483
3-[[5-bromo-1-(2-methoxyethyl)-6-oxopyridazin-4-yl]amino]-N,2,2-trimethylpropanamide
CID 106278313
4-bromo-5-(but-3-yn-2-ylamino)-2-(2-methoxyethyl)pyridazin-3-one
CID 114443545
4-bromo-5-(2-cyclopropylpropylamino)-2-(2-methoxyethyl)pyridazin-3-one
CID 114442181
4-bromo-5-[(2-hydroxy-2-methyl-3-methylsulfanylpropyl)amino]-2-(2-methoxyethyl)pyridazin-3-one
CID 106248235

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-(2-methoxyethyl)-5-(pent-3-ynylamino)pyridazin-3-one?
The IUPAC name of 4-bromo-2-(2-methoxyethyl)-5-(pent-3-ynylamino)pyridazin-3-one (CID 114443473) is 4-bromo-2-(2-methoxyethyl)-5-(pent-3-ynylamino)pyridazin-3-one.
What is the SMILES notation for 4-bromo-2-(2-methoxyethyl)-5-(pent-3-ynylamino)pyridazin-3-one?
The canonical SMILES for 4-bromo-2-(2-methoxyethyl)-5-(pent-3-ynylamino)pyridazin-3-one is CC#CCCNc1cnn(CCOC)c(=O)c1Br.
What is the InChIKey of 4-bromo-2-(2-methoxyethyl)-5-(pent-3-ynylamino)pyridazin-3-one?
The InChIKey is GCXJYMKNQNRTDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrN3O2/c1-3-4-5-6-14-10-9-15-16(7-8-18-2)12(17)11(10)13/h9,14H,5-8H2,1-2H3.
What are the key properties of 4-bromo-2-(2-methoxyethyl)-5-(pent-3-ynylamino)pyridazin-3-one?
4-bromo-2-(2-methoxyethyl)-5-(pent-3-ynylamino)pyridazin-3-one has a molecular weight of 314.18 g/mol, XLogP of 1.48, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-(2-methoxyethyl)-5-(pent-3-ynylamino)pyridazin-3-one is sourced from PubChem (CID 114443473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).