3-(4-cyanophenoxy)-5-methyl-6-(trifluoromethyl)pyridazine-4-carboxylic acid

C14H8F3N3O3 — CID 167198875

IUPAC3-(4-cyanophenoxy)-5-methyl-6-(trifluoromethyl)pyridazine-4-carboxylic acid
SMILESCc1c(C(F)(F)F)nnc(Oc2ccc(C#N)cc2)c1C(=O)O
InChIInChI=1S/C14H8F3N3O3/c1-7-10(13(21)22)12(20-19-11(7)14(15,16)17)23-9-4-2-8(6-18)3-5-9/h2-5H,1H3,(H,21,22)
InChIKeySFVRSZMKBAOKOM-UHFFFAOYSA-N
MW323.23 g/mol
LogP3.17
Rot. Bonds3

About 3-(4-cyanophenoxy)-5-methyl-6-(trifluoromethyl)pyridazine-4-carboxylic acid

3-(4-cyanophenoxy)-5-methyl-6-(trifluoromethyl)pyridazine-4-carboxylic acid (PubChem CID 167198875) has the molecular formula C14H8F3N3O3 and a molecular weight of 323.23 g/mol. Its IUPAC name is 3-(4-cyanophenoxy)-5-methyl-6-(trifluoromethyl)pyridazine-4-carboxylic acid.

Molecular Properties

Compound Name3-(4-cyanophenoxy)-5-methyl-6-(trifluoromethyl)pyridazine-4-carboxylic acid
PubChem CID167198875
Molecular FormulaC14H8F3N3O3
Molecular Weight323.23 g/mol
Exact Mass323.05
IUPAC Name3-(4-cyanophenoxy)-5-methyl-6-(trifluoromethyl)pyridazine-4-carboxylic acid
SMILESCc1c(C(F)(F)F)nnc(Oc2ccc(C#N)cc2)c1C(=O)O
InChIInChI=1S/C14H8F3N3O3/c1-7-10(13(21)22)12(20-19-11(7)14(15,16)17)23-9-4-2-8(6-18)3-5-9/h2-5H,1H3,(H,21,22)
InChIKeySFVRSZMKBAOKOM-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 3-(4-cyanophenoxy)-5-methyl-6-(trifluoromethyl)pyridazine-4-carboxylic acid?
The IUPAC name of 3-(4-cyanophenoxy)-5-methyl-6-(trifluoromethyl)pyridazine-4-carboxylic acid (CID 167198875) is 3-(4-cyanophenoxy)-5-methyl-6-(trifluoromethyl)pyridazine-4-carboxylic acid.
What is the SMILES notation for 3-(4-cyanophenoxy)-5-methyl-6-(trifluoromethyl)pyridazine-4-carboxylic acid?
The canonical SMILES for 3-(4-cyanophenoxy)-5-methyl-6-(trifluoromethyl)pyridazine-4-carboxylic acid is Cc1c(C(F)(F)F)nnc(Oc2ccc(C#N)cc2)c1C(=O)O.
What is the InChIKey of 3-(4-cyanophenoxy)-5-methyl-6-(trifluoromethyl)pyridazine-4-carboxylic acid?
The InChIKey is SFVRSZMKBAOKOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8F3N3O3/c1-7-10(13(21)22)12(20-19-11(7)14(15,16)17)23-9-4-2-8(6-18)3-5-9/h2-5H,1H3,(H,21,22).
What are the key properties of 3-(4-cyanophenoxy)-5-methyl-6-(trifluoromethyl)pyridazine-4-carboxylic acid?
3-(4-cyanophenoxy)-5-methyl-6-(trifluoromethyl)pyridazine-4-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 3-(4-cyanophenoxy)-5-methyl-6-(trifluoromethyl)pyridazine-4-carboxylic acid is sourced from PubChem (CID 167198875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).