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

C15H15N3O2 — CID 62848738

IUPAC2-[[3-(3-aminoprop-1-ynyl)-4-methoxyphenyl]methyl]pyridazin-3-one
SMILESCOc1ccc(Cn2ncccc2=O)cc1C#CCN
InChIInChI=1S/C15H15N3O2/c1-20-14-7-6-12(10-13(14)4-2-8-16)11-18-15(19)5-3-9-17-18/h3,5-7,9-10H,8,11,16H2,1H3
InChIKeyUSDZPJGROQUJCX-UHFFFAOYSA-N
MW269.30 g/mol
LogP0.61
Rot. Bonds3

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

2-[[3-(3-aminoprop-1-ynyl)-4-methoxyphenyl]methyl]pyridazin-3-one (PubChem CID 62848738) has the molecular formula C15H15N3O2 and a molecular weight of 269.30 g/mol. Its IUPAC name is 2-[[3-(3-aminoprop-1-ynyl)-4-methoxyphenyl]methyl]pyridazin-3-one.

Molecular Properties

Compound Name2-[[3-(3-aminoprop-1-ynyl)-4-methoxyphenyl]methyl]pyridazin-3-one
PubChem CID62848738
Molecular FormulaC15H15N3O2
Molecular Weight269.30 g/mol
Exact Mass269.12
IUPAC Name2-[[3-(3-aminoprop-1-ynyl)-4-methoxyphenyl]methyl]pyridazin-3-one
SMILESCOc1ccc(Cn2ncccc2=O)cc1C#CCN
InChIInChI=1S/C15H15N3O2/c1-20-14-7-6-12(10-13(14)4-2-8-16)11-18-15(19)5-3-9-17-18/h3,5-7,9-10H,8,11,16H2,1H3
InChIKeyUSDZPJGROQUJCX-UHFFFAOYSA-N
XLogP0.61
TPSA70.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.30
LogP ≤ 50.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-[[3-(3-aminoprop-1-ynyl)-4-methoxyphenyl]methyl]pyridazin-3-one?
The IUPAC name of 2-[[3-(3-aminoprop-1-ynyl)-4-methoxyphenyl]methyl]pyridazin-3-one (CID 62848738) is 2-[[3-(3-aminoprop-1-ynyl)-4-methoxyphenyl]methyl]pyridazin-3-one.
What is the SMILES notation for 2-[[3-(3-aminoprop-1-ynyl)-4-methoxyphenyl]methyl]pyridazin-3-one?
The canonical SMILES for 2-[[3-(3-aminoprop-1-ynyl)-4-methoxyphenyl]methyl]pyridazin-3-one is COc1ccc(Cn2ncccc2=O)cc1C#CCN.
What is the InChIKey of 2-[[3-(3-aminoprop-1-ynyl)-4-methoxyphenyl]methyl]pyridazin-3-one?
The InChIKey is USDZPJGROQUJCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N3O2/c1-20-14-7-6-12(10-13(14)4-2-8-16)11-18-15(19)5-3-9-17-18/h3,5-7,9-10H,8,11,16H2,1H3.
What are the key properties of 2-[[3-(3-aminoprop-1-ynyl)-4-methoxyphenyl]methyl]pyridazin-3-one?
2-[[3-(3-aminoprop-1-ynyl)-4-methoxyphenyl]methyl]pyridazin-3-one has a molecular weight of 269.30 g/mol, XLogP of 0.61, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(3-aminoprop-1-ynyl)-4-methoxyphenyl]methyl]pyridazin-3-one is sourced from PubChem (CID 62848738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).