6-acetyl-3-[3-(trifluoromethyl)phenoxy]pyridazine-4-carboxylic acid

C14H9F3N2O4 — CID 146596374

IUPAC6-acetyl-3-[3-(trifluoromethyl)phenoxy]pyridazine-4-carboxylic acid
SMILESCC(=O)c1cc(C(=O)O)c(Oc2cccc(C(F)(F)F)c2)nn1
InChIInChI=1S/C14H9F3N2O4/c1-7(20)11-6-10(13(21)22)12(19-18-11)23-9-4-2-3-8(5-9)14(15,16)17/h2-6H,1H3,(H,21,22)
InChIKeyBZHPXSYBDYSDLN-UHFFFAOYSA-N
MW326.23 g/mol
LogP3.19
Rot. Bonds4

About 6-acetyl-3-[3-(trifluoromethyl)phenoxy]pyridazine-4-carboxylic acid

6-acetyl-3-[3-(trifluoromethyl)phenoxy]pyridazine-4-carboxylic acid (PubChem CID 146596374) has the molecular formula C14H9F3N2O4 and a molecular weight of 326.23 g/mol. Its IUPAC name is 6-acetyl-3-[3-(trifluoromethyl)phenoxy]pyridazine-4-carboxylic acid.

Molecular Properties

Compound Name6-acetyl-3-[3-(trifluoromethyl)phenoxy]pyridazine-4-carboxylic acid
PubChem CID146596374
Molecular FormulaC14H9F3N2O4
Molecular Weight326.23 g/mol
Exact Mass326.05
IUPAC Name6-acetyl-3-[3-(trifluoromethyl)phenoxy]pyridazine-4-carboxylic acid
SMILESCC(=O)c1cc(C(=O)O)c(Oc2cccc(C(F)(F)F)c2)nn1
InChIInChI=1S/C14H9F3N2O4/c1-7(20)11-6-10(13(21)22)12(19-18-11)23-9-4-2-3-8(5-9)14(15,16)17/h2-6H,1H3,(H,21,22)
InChIKeyBZHPXSYBDYSDLN-UHFFFAOYSA-N
XLogP3.19
TPSA89.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.23
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-acetyl-3-[3-(trifluoromethyl)phenoxy]pyridazine-4-carboxylic acid?
The IUPAC name of 6-acetyl-3-[3-(trifluoromethyl)phenoxy]pyridazine-4-carboxylic acid (CID 146596374) is 6-acetyl-3-[3-(trifluoromethyl)phenoxy]pyridazine-4-carboxylic acid.
What is the SMILES notation for 6-acetyl-3-[3-(trifluoromethyl)phenoxy]pyridazine-4-carboxylic acid?
The canonical SMILES for 6-acetyl-3-[3-(trifluoromethyl)phenoxy]pyridazine-4-carboxylic acid is CC(=O)c1cc(C(=O)O)c(Oc2cccc(C(F)(F)F)c2)nn1.
What is the InChIKey of 6-acetyl-3-[3-(trifluoromethyl)phenoxy]pyridazine-4-carboxylic acid?
The InChIKey is BZHPXSYBDYSDLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9F3N2O4/c1-7(20)11-6-10(13(21)22)12(19-18-11)23-9-4-2-3-8(5-9)14(15,16)17/h2-6H,1H3,(H,21,22).
What are the key properties of 6-acetyl-3-[3-(trifluoromethyl)phenoxy]pyridazine-4-carboxylic acid?
6-acetyl-3-[3-(trifluoromethyl)phenoxy]pyridazine-4-carboxylic acid has a molecular weight of 326.23 g/mol, XLogP of 3.19, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-acetyl-3-[3-(trifluoromethyl)phenoxy]pyridazine-4-carboxylic acid is sourced from PubChem (CID 146596374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).