2-[[4-(3-aminoprop-1-ynyl)phenyl]methyl]pyridazin-3-one

C14H13N3O — CID 62848559

IUPAC2-[[4-(3-aminoprop-1-ynyl)phenyl]methyl]pyridazin-3-one
SMILESNCC#Cc1ccc(Cn2ncccc2=O)cc1
InChIInChI=1S/C14H13N3O/c15-9-1-3-12-5-7-13(8-6-12)11-17-14(18)4-2-10-16-17/h2,4-8,10H,9,11,15H2
InChIKeyDIYBZUJUZJRSPL-UHFFFAOYSA-N
MW239.28 g/mol
LogP0.60
Rot. Bonds2

About 2-[[4-(3-aminoprop-1-ynyl)phenyl]methyl]pyridazin-3-one

2-[[4-(3-aminoprop-1-ynyl)phenyl]methyl]pyridazin-3-one (PubChem CID 62848559) has the molecular formula C14H13N3O and a molecular weight of 239.28 g/mol. Its IUPAC name is 2-[[4-(3-aminoprop-1-ynyl)phenyl]methyl]pyridazin-3-one.

Molecular Properties

Compound Name2-[[4-(3-aminoprop-1-ynyl)phenyl]methyl]pyridazin-3-one
PubChem CID62848559
Molecular FormulaC14H13N3O
Molecular Weight239.28 g/mol
Exact Mass239.11
IUPAC Name2-[[4-(3-aminoprop-1-ynyl)phenyl]methyl]pyridazin-3-one
SMILESNCC#Cc1ccc(Cn2ncccc2=O)cc1
InChIInChI=1S/C14H13N3O/c15-9-1-3-12-5-7-13(8-6-12)11-17-14(18)4-2-10-16-17/h2,4-8,10H,9,11,15H2
InChIKeyDIYBZUJUZJRSPL-UHFFFAOYSA-N
XLogP0.60
TPSA60.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.28
LogP ≤ 50.60
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 2-[[4-(3-aminoprop-1-ynyl)phenyl]methyl]pyridazin-3-one?
The IUPAC name of 2-[[4-(3-aminoprop-1-ynyl)phenyl]methyl]pyridazin-3-one (CID 62848559) is 2-[[4-(3-aminoprop-1-ynyl)phenyl]methyl]pyridazin-3-one.
What is the SMILES notation for 2-[[4-(3-aminoprop-1-ynyl)phenyl]methyl]pyridazin-3-one?
The canonical SMILES for 2-[[4-(3-aminoprop-1-ynyl)phenyl]methyl]pyridazin-3-one is NCC#Cc1ccc(Cn2ncccc2=O)cc1.
What is the InChIKey of 2-[[4-(3-aminoprop-1-ynyl)phenyl]methyl]pyridazin-3-one?
The InChIKey is DIYBZUJUZJRSPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N3O/c15-9-1-3-12-5-7-13(8-6-12)11-17-14(18)4-2-10-16-17/h2,4-8,10H,9,11,15H2.
What are the key properties of 2-[[4-(3-aminoprop-1-ynyl)phenyl]methyl]pyridazin-3-one?
2-[[4-(3-aminoprop-1-ynyl)phenyl]methyl]pyridazin-3-one has a molecular weight of 239.28 g/mol, XLogP of 0.60, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(3-aminoprop-1-ynyl)phenyl]methyl]pyridazin-3-one is sourced from PubChem (CID 62848559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).