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

C16H12F3N3O3 — CID 170556634

IUPACmethyl 3-(4-cyano-2-methylphenoxy)-5-methyl-6-(trifluoromethyl)pyridazine-4-carboxylate
SMILESCOC(=O)c1c(Oc2ccc(C#N)cc2C)nnc(C(F)(F)F)c1C
InChIInChI=1S/C16H12F3N3O3/c1-8-6-10(7-20)4-5-11(8)25-14-12(15(23)24-3)9(2)13(21-22-14)16(17,18)19/h4-6H,1-3H3
InChIKeyLHKHOGIWCZXRKI-UHFFFAOYSA-N
MW351.28 g/mol
LogP3.56
Rot. Bonds3

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

methyl 3-(4-cyano-2-methylphenoxy)-5-methyl-6-(trifluoromethyl)pyridazine-4-carboxylate (PubChem CID 170556634) has the molecular formula C16H12F3N3O3 and a molecular weight of 351.28 g/mol. Its IUPAC name is methyl 3-(4-cyano-2-methylphenoxy)-5-methyl-6-(trifluoromethyl)pyridazine-4-carboxylate.

Molecular Properties

Compound Namemethyl 3-(4-cyano-2-methylphenoxy)-5-methyl-6-(trifluoromethyl)pyridazine-4-carboxylate
PubChem CID170556634
Molecular FormulaC16H12F3N3O3
Molecular Weight351.28 g/mol
Exact Mass351.08
IUPAC Namemethyl 3-(4-cyano-2-methylphenoxy)-5-methyl-6-(trifluoromethyl)pyridazine-4-carboxylate
SMILESCOC(=O)c1c(Oc2ccc(C#N)cc2C)nnc(C(F)(F)F)c1C
InChIInChI=1S/C16H12F3N3O3/c1-8-6-10(7-20)4-5-11(8)25-14-12(15(23)24-3)9(2)13(21-22-14)16(17,18)19/h4-6H,1-3H3
InChIKeyLHKHOGIWCZXRKI-UHFFFAOYSA-N
XLogP3.56
TPSA85.10 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.28
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 3-(2,4-dimethylphenoxy)-5-methyl-6-(trifluoromethyl)pyridazine-4-carboxylate
CID 167198085
3-(4-cyano-2-methoxyphenoxy)-N-(3-cyanophenyl)-5-methyl-6-(trifluoromethyl)pyridazine-4-carboxamide
CID 167197611
5-methyl-3-[2-methyl-4-(trifluoromethoxy)phenoxy]-6-(trifluoromethyl)pyridazine-4-carboxylic acid
CID 167198499
4-(4-cyano-2-methylphenoxy)-6-(trifluoromethyl)pyridazine-3-carboxylic acid
CID 171071809
methyl 5-cyano-2-(trifluoromethyl)benzoate
CID 71060125
3-(4-cyano-2,3-difluorophenoxy)-5-methyl-N-(3-methylsulfonylphenyl)-6-(trifluoromethyl)pyridazine-4-carboxamide
CID 167198399
ethane;methyl 2-(4-cyano-2-methoxyphenoxy)-4-methyl-5-nitropyridine-3-carboxylate
CID 171071803
methyl 5-cyano-3-methyl-2-(trifluoromethyl)benzoate
CID 134648189
3-(4-cyano-2-methoxyphenoxy)-6-(4-cyanophenyl)-5-methylpyridazine-4-carboxylic acid
CID 167198596
3-(3-fluoro-2,4-dimethylphenoxy)-5-methyl-N-(3-methylsulfonylphenyl)-6-(trifluoromethyl)pyridazine-4-carboxamide
CID 167197632
2-(4-cyano-2-methoxyphenoxy)-4-pentyl-5-(trifluoromethyl)pyridine-3-carboxamide
CID 175967836
methyl 5-chloro-2-(3,4-difluoro-2-methylphenoxy)-6-(trifluoromethyl)pyridine-3-carboxylate
CID 169249507

Frequently Asked Questions

What is the IUPAC name of methyl 3-(4-cyano-2-methylphenoxy)-5-methyl-6-(trifluoromethyl)pyridazine-4-carboxylate?
The IUPAC name of methyl 3-(4-cyano-2-methylphenoxy)-5-methyl-6-(trifluoromethyl)pyridazine-4-carboxylate (CID 170556634) is methyl 3-(4-cyano-2-methylphenoxy)-5-methyl-6-(trifluoromethyl)pyridazine-4-carboxylate.
What is the SMILES notation for methyl 3-(4-cyano-2-methylphenoxy)-5-methyl-6-(trifluoromethyl)pyridazine-4-carboxylate?
The canonical SMILES for methyl 3-(4-cyano-2-methylphenoxy)-5-methyl-6-(trifluoromethyl)pyridazine-4-carboxylate is COC(=O)c1c(Oc2ccc(C#N)cc2C)nnc(C(F)(F)F)c1C.
What is the InChIKey of methyl 3-(4-cyano-2-methylphenoxy)-5-methyl-6-(trifluoromethyl)pyridazine-4-carboxylate?
The InChIKey is LHKHOGIWCZXRKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12F3N3O3/c1-8-6-10(7-20)4-5-11(8)25-14-12(15(23)24-3)9(2)13(21-22-14)16(17,18)19/h4-6H,1-3H3.
What are the key properties of methyl 3-(4-cyano-2-methylphenoxy)-5-methyl-6-(trifluoromethyl)pyridazine-4-carboxylate?
methyl 3-(4-cyano-2-methylphenoxy)-5-methyl-6-(trifluoromethyl)pyridazine-4-carboxylate has a molecular weight of 351.28 g/mol, XLogP of 3.56, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(4-cyano-2-methylphenoxy)-5-methyl-6-(trifluoromethyl)pyridazine-4-carboxylate is sourced from PubChem (CID 170556634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).