4-(but-3-ynylamino)-5-chloro-1H-pyridazin-6-one

C8H8ClN3O — CID 78959225

IUPAC4-(but-3-ynylamino)-5-chloro-1H-pyridazin-6-one
SMILESC#CCCNc1cn[nH]c(=O)c1Cl
InChIInChI=1S/C8H8ClN3O/c1-2-3-4-10-6-5-11-12-8(13)7(6)9/h1,5H,3-4H2,(H2,10,12,13)
InChIKeyOURXRNAALWPOGW-UHFFFAOYSA-N
MW197.62 g/mol
LogP0.86
Rot. Bonds3

About 4-(but-3-ynylamino)-5-chloro-1H-pyridazin-6-one

4-(but-3-ynylamino)-5-chloro-1H-pyridazin-6-one (PubChem CID 78959225) has the molecular formula C8H8ClN3O and a molecular weight of 197.62 g/mol. Its IUPAC name is 4-(but-3-ynylamino)-5-chloro-1H-pyridazin-6-one.

Molecular Properties

Compound Name4-(but-3-ynylamino)-5-chloro-1H-pyridazin-6-one
PubChem CID78959225
Molecular FormulaC8H8ClN3O
Molecular Weight197.62 g/mol
Exact Mass197.04
IUPAC Name4-(but-3-ynylamino)-5-chloro-1H-pyridazin-6-one
SMILESC#CCCNc1cn[nH]c(=O)c1Cl
InChIInChI=1S/C8H8ClN3O/c1-2-3-4-10-6-5-11-12-8(13)7(6)9/h1,5H,3-4H2,(H2,10,12,13)
InChIKeyOURXRNAALWPOGW-UHFFFAOYSA-N
XLogP0.86
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.62
LogP ≤ 50.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(but-3-ynylamino)-5-chloro-1H-pyridazin-6-one?
The IUPAC name of 4-(but-3-ynylamino)-5-chloro-1H-pyridazin-6-one (CID 78959225) is 4-(but-3-ynylamino)-5-chloro-1H-pyridazin-6-one.
What is the SMILES notation for 4-(but-3-ynylamino)-5-chloro-1H-pyridazin-6-one?
The canonical SMILES for 4-(but-3-ynylamino)-5-chloro-1H-pyridazin-6-one is C#CCCNc1cn[nH]c(=O)c1Cl.
What is the InChIKey of 4-(but-3-ynylamino)-5-chloro-1H-pyridazin-6-one?
The InChIKey is OURXRNAALWPOGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8ClN3O/c1-2-3-4-10-6-5-11-12-8(13)7(6)9/h1,5H,3-4H2,(H2,10,12,13).
What are the key properties of 4-(but-3-ynylamino)-5-chloro-1H-pyridazin-6-one?
4-(but-3-ynylamino)-5-chloro-1H-pyridazin-6-one has a molecular weight of 197.62 g/mol, XLogP of 0.86, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(but-3-ynylamino)-5-chloro-1H-pyridazin-6-one is sourced from PubChem (CID 78959225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).