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

C14H8F3N3O3 — CID 171071809

IUPAC4-(4-cyano-2-methylphenoxy)-6-(trifluoromethyl)pyridazine-3-carboxylic acid
SMILESCc1cc(C#N)ccc1Oc1cc(C(F)(F)F)nnc1C(=O)O
InChIInChI=1S/C14H8F3N3O3/c1-7-4-8(6-18)2-3-9(7)23-10-5-11(14(15,16)17)19-20-12(10)13(21)22/h2-5H,1H3,(H,21,22)
InChIKeyZMDRTEYVEMHMPS-UHFFFAOYSA-N
MW323.23 g/mol
LogP3.17
Rot. Bonds3

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

4-(4-cyano-2-methylphenoxy)-6-(trifluoromethyl)pyridazine-3-carboxylic acid (PubChem CID 171071809) has the molecular formula C14H8F3N3O3 and a molecular weight of 323.23 g/mol. Its IUPAC name is 4-(4-cyano-2-methylphenoxy)-6-(trifluoromethyl)pyridazine-3-carboxylic acid.

Molecular Properties

Compound Name4-(4-cyano-2-methylphenoxy)-6-(trifluoromethyl)pyridazine-3-carboxylic acid
PubChem CID171071809
Molecular FormulaC14H8F3N3O3
Molecular Weight323.23 g/mol
Exact Mass323.05
IUPAC Name4-(4-cyano-2-methylphenoxy)-6-(trifluoromethyl)pyridazine-3-carboxylic acid
SMILESCc1cc(C#N)ccc1Oc1cc(C(F)(F)F)nnc1C(=O)O
InChIInChI=1S/C14H8F3N3O3/c1-7-4-8(6-18)2-3-9(7)23-10-5-11(14(15,16)17)19-20-12(10)13(21)22/h2-5H,1H3,(H,21,22)
InChIKeyZMDRTEYVEMHMPS-UHFFFAOYSA-N
XLogP3.17
TPSA96.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.23
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(4-cyano-2-methylphenoxy)-6-(trifluoromethyl)pyridazine-3-carboxylic acid?
The IUPAC name of 4-(4-cyano-2-methylphenoxy)-6-(trifluoromethyl)pyridazine-3-carboxylic acid (CID 171071809) is 4-(4-cyano-2-methylphenoxy)-6-(trifluoromethyl)pyridazine-3-carboxylic acid.
What is the SMILES notation for 4-(4-cyano-2-methylphenoxy)-6-(trifluoromethyl)pyridazine-3-carboxylic acid?
The canonical SMILES for 4-(4-cyano-2-methylphenoxy)-6-(trifluoromethyl)pyridazine-3-carboxylic acid is Cc1cc(C#N)ccc1Oc1cc(C(F)(F)F)nnc1C(=O)O.
What is the InChIKey of 4-(4-cyano-2-methylphenoxy)-6-(trifluoromethyl)pyridazine-3-carboxylic acid?
The InChIKey is ZMDRTEYVEMHMPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8F3N3O3/c1-7-4-8(6-18)2-3-9(7)23-10-5-11(14(15,16)17)19-20-12(10)13(21)22/h2-5H,1H3,(H,21,22).
What are the key properties of 4-(4-cyano-2-methylphenoxy)-6-(trifluoromethyl)pyridazine-3-carboxylic acid?
4-(4-cyano-2-methylphenoxy)-6-(trifluoromethyl)pyridazine-3-carboxylic acid has a molecular weight of 323.23 g/mol, XLogP of 3.17, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-cyano-2-methylphenoxy)-6-(trifluoromethyl)pyridazine-3-carboxylic acid is sourced from PubChem (CID 171071809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).