3-(4-cyano-2-methoxyphenoxy)-6-(trifluoromethyl)pyridazine-4-carboxylic acid

C14H8F3N3O4 — CID 167198473

IUPAC3-(4-cyano-2-methoxyphenoxy)-6-(trifluoromethyl)pyridazine-4-carboxylic acid
SMILESCOc1cc(C#N)ccc1Oc1nnc(C(F)(F)F)cc1C(=O)O
InChIInChI=1S/C14H8F3N3O4/c1-23-10-4-7(6-18)2-3-9(10)24-12-8(13(21)22)5-11(19-20-12)14(15,16)17/h2-5H,1H3,(H,21,22)
InChIKeyYUMVYGLAMZZQIF-UHFFFAOYSA-N
MW339.23 g/mol
LogP2.87
Rot. Bonds4

About 3-(4-cyano-2-methoxyphenoxy)-6-(trifluoromethyl)pyridazine-4-carboxylic acid

3-(4-cyano-2-methoxyphenoxy)-6-(trifluoromethyl)pyridazine-4-carboxylic acid (PubChem CID 167198473) has the molecular formula C14H8F3N3O4 and a molecular weight of 339.23 g/mol. Its IUPAC name is 3-(4-cyano-2-methoxyphenoxy)-6-(trifluoromethyl)pyridazine-4-carboxylic acid.

Molecular Properties

Compound Name3-(4-cyano-2-methoxyphenoxy)-6-(trifluoromethyl)pyridazine-4-carboxylic acid
PubChem CID167198473
Molecular FormulaC14H8F3N3O4
Molecular Weight339.23 g/mol
Exact Mass339.05
IUPAC Name3-(4-cyano-2-methoxyphenoxy)-6-(trifluoromethyl)pyridazine-4-carboxylic acid
SMILESCOc1cc(C#N)ccc1Oc1nnc(C(F)(F)F)cc1C(=O)O
InChIInChI=1S/C14H8F3N3O4/c1-23-10-4-7(6-18)2-3-9(10)24-12-8(13(21)22)5-11(19-20-12)14(15,16)17/h2-5H,1H3,(H,21,22)
InChIKeyYUMVYGLAMZZQIF-UHFFFAOYSA-N
XLogP2.87
TPSA105.33 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.23
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(4-cyano-2-methoxyphenoxy)-6-(trifluoromethyl)pyridazine-4-carboxylic acid?
The IUPAC name of 3-(4-cyano-2-methoxyphenoxy)-6-(trifluoromethyl)pyridazine-4-carboxylic acid (CID 167198473) is 3-(4-cyano-2-methoxyphenoxy)-6-(trifluoromethyl)pyridazine-4-carboxylic acid.
What is the SMILES notation for 3-(4-cyano-2-methoxyphenoxy)-6-(trifluoromethyl)pyridazine-4-carboxylic acid?
The canonical SMILES for 3-(4-cyano-2-methoxyphenoxy)-6-(trifluoromethyl)pyridazine-4-carboxylic acid is COc1cc(C#N)ccc1Oc1nnc(C(F)(F)F)cc1C(=O)O.
What is the InChIKey of 3-(4-cyano-2-methoxyphenoxy)-6-(trifluoromethyl)pyridazine-4-carboxylic acid?
The InChIKey is YUMVYGLAMZZQIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8F3N3O4/c1-23-10-4-7(6-18)2-3-9(10)24-12-8(13(21)22)5-11(19-20-12)14(15,16)17/h2-5H,1H3,(H,21,22).
What are the key properties of 3-(4-cyano-2-methoxyphenoxy)-6-(trifluoromethyl)pyridazine-4-carboxylic acid?
3-(4-cyano-2-methoxyphenoxy)-6-(trifluoromethyl)pyridazine-4-carboxylic acid has a molecular weight of 339.23 g/mol, XLogP of 2.87, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-cyano-2-methoxyphenoxy)-6-(trifluoromethyl)pyridazine-4-carboxylic acid is sourced from PubChem (CID 167198473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).