methyl 3-(4-cyano-2-methoxyphenoxy)-5-methyl-6-(trifluoromethyl)pyridazine-4-carboxylate

C16H12F3N3O4 — CID 167198040

IUPACmethyl 3-(4-cyano-2-methoxyphenoxy)-5-methyl-6-(trifluoromethyl)pyridazine-4-carboxylate
SMILESCOC(=O)c1c(Oc2ccc(C#N)cc2OC)nnc(C(F)(F)F)c1C
InChIInChI=1S/C16H12F3N3O4/c1-8-12(15(23)25-3)14(22-21-13(8)16(17,18)19)26-10-5-4-9(7-20)6-11(10)24-2/h4-6H,1-3H3
InChIKeyAHQGCQQRJVHFOD-UHFFFAOYSA-N
MW367.28 g/mol
LogP3.26
Rot. Bonds4

About methyl 3-(4-cyano-2-methoxyphenoxy)-5-methyl-6-(trifluoromethyl)pyridazine-4-carboxylate

methyl 3-(4-cyano-2-methoxyphenoxy)-5-methyl-6-(trifluoromethyl)pyridazine-4-carboxylate (PubChem CID 167198040) has the molecular formula C16H12F3N3O4 and a molecular weight of 367.28 g/mol. Its IUPAC name is methyl 3-(4-cyano-2-methoxyphenoxy)-5-methyl-6-(trifluoromethyl)pyridazine-4-carboxylate.

Molecular Properties

Compound Namemethyl 3-(4-cyano-2-methoxyphenoxy)-5-methyl-6-(trifluoromethyl)pyridazine-4-carboxylate
PubChem CID167198040
Molecular FormulaC16H12F3N3O4
Molecular Weight367.28 g/mol
Exact Mass367.08
IUPAC Namemethyl 3-(4-cyano-2-methoxyphenoxy)-5-methyl-6-(trifluoromethyl)pyridazine-4-carboxylate
SMILESCOC(=O)c1c(Oc2ccc(C#N)cc2OC)nnc(C(F)(F)F)c1C
InChIInChI=1S/C16H12F3N3O4/c1-8-12(15(23)25-3)14(22-21-13(8)16(17,18)19)26-10-5-4-9(7-20)6-11(10)24-2/h4-6H,1-3H3
InChIKeyAHQGCQQRJVHFOD-UHFFFAOYSA-N
XLogP3.26
TPSA94.33 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.28
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 3-(4-cyano-2-methoxyphenoxy)-5-methyl-6-(trifluoromethyl)pyridazine-4-carboxylate?
The IUPAC name of methyl 3-(4-cyano-2-methoxyphenoxy)-5-methyl-6-(trifluoromethyl)pyridazine-4-carboxylate (CID 167198040) is methyl 3-(4-cyano-2-methoxyphenoxy)-5-methyl-6-(trifluoromethyl)pyridazine-4-carboxylate.
What is the SMILES notation for methyl 3-(4-cyano-2-methoxyphenoxy)-5-methyl-6-(trifluoromethyl)pyridazine-4-carboxylate?
The canonical SMILES for methyl 3-(4-cyano-2-methoxyphenoxy)-5-methyl-6-(trifluoromethyl)pyridazine-4-carboxylate is COC(=O)c1c(Oc2ccc(C#N)cc2OC)nnc(C(F)(F)F)c1C.
What is the InChIKey of methyl 3-(4-cyano-2-methoxyphenoxy)-5-methyl-6-(trifluoromethyl)pyridazine-4-carboxylate?
The InChIKey is AHQGCQQRJVHFOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12F3N3O4/c1-8-12(15(23)25-3)14(22-21-13(8)16(17,18)19)26-10-5-4-9(7-20)6-11(10)24-2/h4-6H,1-3H3.
What are the key properties of methyl 3-(4-cyano-2-methoxyphenoxy)-5-methyl-6-(trifluoromethyl)pyridazine-4-carboxylate?
methyl 3-(4-cyano-2-methoxyphenoxy)-5-methyl-6-(trifluoromethyl)pyridazine-4-carboxylate has a molecular weight of 367.28 g/mol, XLogP of 3.26, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(4-cyano-2-methoxyphenoxy)-5-methyl-6-(trifluoromethyl)pyridazine-4-carboxylate is sourced from PubChem (CID 167198040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).