2-(5-but-3-yn-2-yloxy-4-chloro-2-fluorophenyl)-4-methyl-5-(trifluoromethyl)pyridazin-3-one

C16H11ClF4N2O2 — CID 15510112

IUPAC2-(5-but-3-yn-2-yloxy-4-chloro-2-fluorophenyl)-4-methyl-5-(trifluoromethyl)pyridazin-3-one
SMILESC#CC(C)Oc1cc(-n2ncc(C(F)(F)F)c(C)c2=O)c(F)cc1Cl
InChIInChI=1S/C16H11ClF4N2O2/c1-4-8(2)25-14-6-13(12(18)5-11(14)17)23-15(24)9(3)10(7-22-23)16(19,20)21/h1,5-8H,2-3H3
InChIKeyODTHQFOKKZQIAO-UHFFFAOYSA-N
MW374.72 g/mol
LogP3.75
Rot. Bonds3

About 2-(5-but-3-yn-2-yloxy-4-chloro-2-fluorophenyl)-4-methyl-5-(trifluoromethyl)pyridazin-3-one

2-(5-but-3-yn-2-yloxy-4-chloro-2-fluorophenyl)-4-methyl-5-(trifluoromethyl)pyridazin-3-one (PubChem CID 15510112) has the molecular formula C16H11ClF4N2O2 and a molecular weight of 374.72 g/mol. Its IUPAC name is 2-(5-but-3-yn-2-yloxy-4-chloro-2-fluorophenyl)-4-methyl-5-(trifluoromethyl)pyridazin-3-one.

Molecular Properties

Compound Name2-(5-but-3-yn-2-yloxy-4-chloro-2-fluorophenyl)-4-methyl-5-(trifluoromethyl)pyridazin-3-one
PubChem CID15510112
Molecular FormulaC16H11ClF4N2O2
Molecular Weight374.72 g/mol
Exact Mass374.04
IUPAC Name2-(5-but-3-yn-2-yloxy-4-chloro-2-fluorophenyl)-4-methyl-5-(trifluoromethyl)pyridazin-3-one
SMILESC#CC(C)Oc1cc(-n2ncc(C(F)(F)F)c(C)c2=O)c(F)cc1Cl
InChIInChI=1S/C16H11ClF4N2O2/c1-4-8(2)25-14-6-13(12(18)5-11(14)17)23-15(24)9(3)10(7-22-23)16(19,20)21/h1,5-8H,2-3H3
InChIKeyODTHQFOKKZQIAO-UHFFFAOYSA-N
XLogP3.75
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.72
LogP ≤ 53.75
H-Bond Donors ≤ 50
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-(5-but-3-yn-2-yloxy-4-chloro-2-fluorophenyl)-4-methyl-5-(trifluoromethyl)pyridazin-3-one?
The IUPAC name of 2-(5-but-3-yn-2-yloxy-4-chloro-2-fluorophenyl)-4-methyl-5-(trifluoromethyl)pyridazin-3-one (CID 15510112) is 2-(5-but-3-yn-2-yloxy-4-chloro-2-fluorophenyl)-4-methyl-5-(trifluoromethyl)pyridazin-3-one.
What is the SMILES notation for 2-(5-but-3-yn-2-yloxy-4-chloro-2-fluorophenyl)-4-methyl-5-(trifluoromethyl)pyridazin-3-one?
The canonical SMILES for 2-(5-but-3-yn-2-yloxy-4-chloro-2-fluorophenyl)-4-methyl-5-(trifluoromethyl)pyridazin-3-one is C#CC(C)Oc1cc(-n2ncc(C(F)(F)F)c(C)c2=O)c(F)cc1Cl.
What is the InChIKey of 2-(5-but-3-yn-2-yloxy-4-chloro-2-fluorophenyl)-4-methyl-5-(trifluoromethyl)pyridazin-3-one?
The InChIKey is ODTHQFOKKZQIAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11ClF4N2O2/c1-4-8(2)25-14-6-13(12(18)5-11(14)17)23-15(24)9(3)10(7-22-23)16(19,20)21/h1,5-8H,2-3H3.
What are the key properties of 2-(5-but-3-yn-2-yloxy-4-chloro-2-fluorophenyl)-4-methyl-5-(trifluoromethyl)pyridazin-3-one?
2-(5-but-3-yn-2-yloxy-4-chloro-2-fluorophenyl)-4-methyl-5-(trifluoromethyl)pyridazin-3-one has a molecular weight of 374.72 g/mol, XLogP of 3.75, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-but-3-yn-2-yloxy-4-chloro-2-fluorophenyl)-4-methyl-5-(trifluoromethyl)pyridazin-3-one is sourced from PubChem (CID 15510112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).