[6-methyl-4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazin-3-yl] acetate

C14H11F3N2O3 — CID 3073146

IUPAC[6-methyl-4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazin-3-yl] acetate
SMILESCC(=O)Oc1nn(-c2cccc(C(F)(F)F)c2)c(C)cc1=O
InChIInChI=1S/C14H11F3N2O3/c1-8-6-12(21)13(22-9(2)20)18-19(8)11-5-3-4-10(7-11)14(15,16)17/h3-7H,1-2H3
InChIKeyTTYKWWXECAFZLP-UHFFFAOYSA-N
MW312.25 g/mol
LogP2.49
Rot. Bonds2

About [6-methyl-4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazin-3-yl] acetate

[6-methyl-4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazin-3-yl] acetate (PubChem CID 3073146) has the molecular formula C14H11F3N2O3 and a molecular weight of 312.25 g/mol. Its IUPAC name is [6-methyl-4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazin-3-yl] acetate.

Molecular Properties

Compound Name[6-methyl-4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazin-3-yl] acetate
PubChem CID3073146
Molecular FormulaC14H11F3N2O3
Molecular Weight312.25 g/mol
Exact Mass312.07
IUPAC Name[6-methyl-4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazin-3-yl] acetate
SMILESCC(=O)Oc1nn(-c2cccc(C(F)(F)F)c2)c(C)cc1=O
InChIInChI=1S/C14H11F3N2O3/c1-8-6-12(21)13(22-9(2)20)18-19(8)11-5-3-4-10(7-11)14(15,16)17/h3-7H,1-2H3
InChIKeyTTYKWWXECAFZLP-UHFFFAOYSA-N
XLogP2.49
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.25
LogP ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [6-methyl-4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazin-3-yl] acetate?
The IUPAC name of [6-methyl-4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazin-3-yl] acetate (CID 3073146) is [6-methyl-4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazin-3-yl] acetate.
What is the SMILES notation for [6-methyl-4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazin-3-yl] acetate?
The canonical SMILES for [6-methyl-4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazin-3-yl] acetate is CC(=O)Oc1nn(-c2cccc(C(F)(F)F)c2)c(C)cc1=O.
What is the InChIKey of [6-methyl-4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazin-3-yl] acetate?
The InChIKey is TTYKWWXECAFZLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11F3N2O3/c1-8-6-12(21)13(22-9(2)20)18-19(8)11-5-3-4-10(7-11)14(15,16)17/h3-7H,1-2H3.
What are the key properties of [6-methyl-4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazin-3-yl] acetate?
[6-methyl-4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazin-3-yl] acetate has a molecular weight of 312.25 g/mol, XLogP of 2.49, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [6-methyl-4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazin-3-yl] acetate is sourced from PubChem (CID 3073146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).