4-(3-hydroxyprop-1-ynyl)-3-phenyl-1H-pyridazin-6-one

C13H10N2O2 — CID 11333610

IUPAC4-(3-hydroxyprop-1-ynyl)-3-phenyl-1H-pyridazin-6-one
SMILESO=c1cc(C#CCO)c(-c2ccccc2)n[nH]1
InChIInChI=1S/C13H10N2O2/c16-8-4-7-11-9-12(17)14-15-13(11)10-5-2-1-3-6-10/h1-3,5-6,9,16H,8H2,(H,14,17)
InChIKeyFKQUPFQMHRISAR-UHFFFAOYSA-N
MW226.23 g/mol
LogP0.78
Rot. Bonds1

About 4-(3-hydroxyprop-1-ynyl)-3-phenyl-1H-pyridazin-6-one

4-(3-hydroxyprop-1-ynyl)-3-phenyl-1H-pyridazin-6-one (PubChem CID 11333610) has the molecular formula C13H10N2O2 and a molecular weight of 226.23 g/mol. Its IUPAC name is 4-(3-hydroxyprop-1-ynyl)-3-phenyl-1H-pyridazin-6-one.

Molecular Properties

Compound Name4-(3-hydroxyprop-1-ynyl)-3-phenyl-1H-pyridazin-6-one
PubChem CID11333610
Molecular FormulaC13H10N2O2
Molecular Weight226.23 g/mol
Exact Mass226.07
IUPAC Name4-(3-hydroxyprop-1-ynyl)-3-phenyl-1H-pyridazin-6-one
SMILESO=c1cc(C#CCO)c(-c2ccccc2)n[nH]1
InChIInChI=1S/C13H10N2O2/c16-8-4-7-11-9-12(17)14-15-13(11)10-5-2-1-3-6-10/h1-3,5-6,9,16H,8H2,(H,14,17)
InChIKeyFKQUPFQMHRISAR-UHFFFAOYSA-N
XLogP0.78
TPSA65.98 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.23
LogP ≤ 50.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 4-(3-hydroxyprop-1-ynyl)-3-phenyl-1H-pyridazin-6-one?
The IUPAC name of 4-(3-hydroxyprop-1-ynyl)-3-phenyl-1H-pyridazin-6-one (CID 11333610) is 4-(3-hydroxyprop-1-ynyl)-3-phenyl-1H-pyridazin-6-one.
What is the SMILES notation for 4-(3-hydroxyprop-1-ynyl)-3-phenyl-1H-pyridazin-6-one?
The canonical SMILES for 4-(3-hydroxyprop-1-ynyl)-3-phenyl-1H-pyridazin-6-one is O=c1cc(C#CCO)c(-c2ccccc2)n[nH]1.
What is the InChIKey of 4-(3-hydroxyprop-1-ynyl)-3-phenyl-1H-pyridazin-6-one?
The InChIKey is FKQUPFQMHRISAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10N2O2/c16-8-4-7-11-9-12(17)14-15-13(11)10-5-2-1-3-6-10/h1-3,5-6,9,16H,8H2,(H,14,17).
What are the key properties of 4-(3-hydroxyprop-1-ynyl)-3-phenyl-1H-pyridazin-6-one?
4-(3-hydroxyprop-1-ynyl)-3-phenyl-1H-pyridazin-6-one has a molecular weight of 226.23 g/mol, XLogP of 0.78, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-hydroxyprop-1-ynyl)-3-phenyl-1H-pyridazin-6-one is sourced from PubChem (CID 11333610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).