5-amino-2-but-3-ynylpyridazin-3-one

C8H9N3O — CID 103218235

IUPAC5-amino-2-but-3-ynylpyridazin-3-one
SMILESC#CCCn1ncc(N)cc1=O
InChIInChI=1S/C8H9N3O/c1-2-3-4-11-8(12)5-7(9)6-10-11/h1,5-6H,3-4,9H2
InChIKeyPVTUPADEAALSKK-UHFFFAOYSA-N
MW163.18 g/mol
LogP-0.15
Rot. Bonds2

About 5-amino-2-but-3-ynylpyridazin-3-one

5-amino-2-but-3-ynylpyridazin-3-one (PubChem CID 103218235) has the molecular formula C8H9N3O and a molecular weight of 163.18 g/mol. Its IUPAC name is 5-amino-2-but-3-ynylpyridazin-3-one.

Molecular Properties

Compound Name5-amino-2-but-3-ynylpyridazin-3-one
PubChem CID103218235
Molecular FormulaC8H9N3O
Molecular Weight163.18 g/mol
Exact Mass163.07
IUPAC Name5-amino-2-but-3-ynylpyridazin-3-one
SMILESC#CCCn1ncc(N)cc1=O
InChIInChI=1S/C8H9N3O/c1-2-3-4-11-8(12)5-7(9)6-10-11/h1,5-6H,3-4,9H2
InChIKeyPVTUPADEAALSKK-UHFFFAOYSA-N
XLogP-0.15
TPSA60.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500163.18
LogP ≤ 5-0.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-amino-2-but-3-ynylpyridazin-3-one?
The IUPAC name of 5-amino-2-but-3-ynylpyridazin-3-one (CID 103218235) is 5-amino-2-but-3-ynylpyridazin-3-one.
What is the SMILES notation for 5-amino-2-but-3-ynylpyridazin-3-one?
The canonical SMILES for 5-amino-2-but-3-ynylpyridazin-3-one is C#CCCn1ncc(N)cc1=O.
What is the InChIKey of 5-amino-2-but-3-ynylpyridazin-3-one?
The InChIKey is PVTUPADEAALSKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9N3O/c1-2-3-4-11-8(12)5-7(9)6-10-11/h1,5-6H,3-4,9H2.
What are the key properties of 5-amino-2-but-3-ynylpyridazin-3-one?
5-amino-2-but-3-ynylpyridazin-3-one has a molecular weight of 163.18 g/mol, XLogP of -0.15, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-2-but-3-ynylpyridazin-3-one is sourced from PubChem (CID 103218235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).