5-azido-6-phenyl-2-(2,2,2-trifluoroethyl)pyridazin-3-one

C12H8F3N5O — CID 90156413

IUPAC5-azido-6-phenyl-2-(2,2,2-trifluoroethyl)pyridazin-3-one
SMILES[N-]=[N+]=Nc1cc(=O)n(CC(F)(F)F)nc1-c1ccccc1
InChIInChI=1S/C12H8F3N5O/c13-12(14,15)7-20-10(21)6-9(17-19-16)11(18-20)8-4-2-1-3-5-8/h1-6H,7H2
InChIKeyLQQVKENGQZCBEZ-UHFFFAOYSA-N
MW295.22 g/mol
LogP3.41
Rot. Bonds3

About 5-azido-6-phenyl-2-(2,2,2-trifluoroethyl)pyridazin-3-one

5-azido-6-phenyl-2-(2,2,2-trifluoroethyl)pyridazin-3-one (PubChem CID 90156413) has the molecular formula C12H8F3N5O and a molecular weight of 295.22 g/mol. Its IUPAC name is 5-azido-6-phenyl-2-(2,2,2-trifluoroethyl)pyridazin-3-one.

Molecular Properties

Compound Name5-azido-6-phenyl-2-(2,2,2-trifluoroethyl)pyridazin-3-one
PubChem CID90156413
Molecular FormulaC12H8F3N5O
Molecular Weight295.22 g/mol
Exact Mass295.07
IUPAC Name5-azido-6-phenyl-2-(2,2,2-trifluoroethyl)pyridazin-3-one
SMILES[N-]=[N+]=Nc1cc(=O)n(CC(F)(F)F)nc1-c1ccccc1
InChIInChI=1S/C12H8F3N5O/c13-12(14,15)7-20-10(21)6-9(17-19-16)11(18-20)8-4-2-1-3-5-8/h1-6H,7H2
InChIKeyLQQVKENGQZCBEZ-UHFFFAOYSA-N
XLogP3.41
TPSA83.65 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.22
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-azido-6-phenyl-2-(2,2,2-trifluoroethyl)pyridazin-3-one?
The IUPAC name of 5-azido-6-phenyl-2-(2,2,2-trifluoroethyl)pyridazin-3-one (CID 90156413) is 5-azido-6-phenyl-2-(2,2,2-trifluoroethyl)pyridazin-3-one.
What is the SMILES notation for 5-azido-6-phenyl-2-(2,2,2-trifluoroethyl)pyridazin-3-one?
The canonical SMILES for 5-azido-6-phenyl-2-(2,2,2-trifluoroethyl)pyridazin-3-one is [N-]=[N+]=Nc1cc(=O)n(CC(F)(F)F)nc1-c1ccccc1.
What is the InChIKey of 5-azido-6-phenyl-2-(2,2,2-trifluoroethyl)pyridazin-3-one?
The InChIKey is LQQVKENGQZCBEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8F3N5O/c13-12(14,15)7-20-10(21)6-9(17-19-16)11(18-20)8-4-2-1-3-5-8/h1-6H,7H2.
What are the key properties of 5-azido-6-phenyl-2-(2,2,2-trifluoroethyl)pyridazin-3-one?
5-azido-6-phenyl-2-(2,2,2-trifluoroethyl)pyridazin-3-one has a molecular weight of 295.22 g/mol, XLogP of 3.41, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-azido-6-phenyl-2-(2,2,2-trifluoroethyl)pyridazin-3-one is sourced from PubChem (CID 90156413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).