3-(4-cyano-2-methoxyphenoxy)-6-(4-cyanophenyl)-5-methylpyridazine-4-carboxylic acid

C21H14N4O4 — CID 167198596

IUPAC3-(4-cyano-2-methoxyphenoxy)-6-(4-cyanophenyl)-5-methylpyridazine-4-carboxylic acid
SMILESCOc1cc(C#N)ccc1Oc1nnc(-c2ccc(C#N)cc2)c(C)c1C(=O)O
InChIInChI=1S/C21H14N4O4/c1-12-18(21(26)27)20(29-16-8-5-14(11-23)9-17(16)28-2)25-24-19(12)15-6-3-13(10-22)4-7-15/h3-9H,1-2H3,(H,26,27)
InChIKeyMHXUTVYTWXOLRR-UHFFFAOYSA-N
MW386.37 g/mol
LogP3.69
Rot. Bonds5

About 3-(4-cyano-2-methoxyphenoxy)-6-(4-cyanophenyl)-5-methylpyridazine-4-carboxylic acid

3-(4-cyano-2-methoxyphenoxy)-6-(4-cyanophenyl)-5-methylpyridazine-4-carboxylic acid (PubChem CID 167198596) has the molecular formula C21H14N4O4 and a molecular weight of 386.37 g/mol. Its IUPAC name is 3-(4-cyano-2-methoxyphenoxy)-6-(4-cyanophenyl)-5-methylpyridazine-4-carboxylic acid.

Molecular Properties

Compound Name3-(4-cyano-2-methoxyphenoxy)-6-(4-cyanophenyl)-5-methylpyridazine-4-carboxylic acid
PubChem CID167198596
Molecular FormulaC21H14N4O4
Molecular Weight386.37 g/mol
Exact Mass386.10
IUPAC Name3-(4-cyano-2-methoxyphenoxy)-6-(4-cyanophenyl)-5-methylpyridazine-4-carboxylic acid
SMILESCOc1cc(C#N)ccc1Oc1nnc(-c2ccc(C#N)cc2)c(C)c1C(=O)O
InChIInChI=1S/C21H14N4O4/c1-12-18(21(26)27)20(29-16-8-5-14(11-23)9-17(16)28-2)25-24-19(12)15-6-3-13(10-22)4-7-15/h3-9H,1-2H3,(H,26,27)
InChIKeyMHXUTVYTWXOLRR-UHFFFAOYSA-N
XLogP3.69
TPSA129.12 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.37
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

Methyl 3-(4-acetylphenoxy)-5,6-diphenylpyridazine-4-carboxylate
CID 6417085
Ethyl 3-(4-acetylphenoxy)-5,6-diphenylpyridazine-4-carboxylate
CID 6405574
Methyl 6-(2,2-difluorocyclopropyl)-3-(2-methoxy-4-methylphenoxy)-5-methylpyridazine-4-carboxylate
CID 167197537
3-(4-Cyano-2-methoxyphenoxy)-6-(2,2-difluorocyclopropyl)-5-methylpyridazine-4-carboxylic acid
CID 167197538
Methyl 3-(4-cyano-2-methoxyphenoxy)-6-(trifluoromethyl)pyridazine-4-carboxylate
CID 167197849
3-(4-Cyano-2-methoxyphenoxy)-5-methyl-6-(trifluoromethyl)pyridazine-4-carboxylic acid
CID 167198034
Methyl 3-(4-cyano-2-methoxyphenoxy)-5-methyl-6-(trifluoromethyl)pyridazine-4-carboxylate
CID 167198040
3-(4-Cyano-2-methoxyphenoxy)-6-(trifluoromethyl)pyridazine-4-carboxylic acid
CID 167198473
3-(4-Cyanophenoxy)-5-methyl-6-(trifluoromethyl)pyridazine-4-carboxylic acid
CID 167198875
Methyl 3-(4-cyano-2-methoxyphenoxy)-6-(2,2-difluorocyclopropyl)-5-methylpyridazine-4-carboxylate
CID 170556622
5,6-Diethyl-3-(3-methylphenoxy)pyridazine-4-carboxylic acid
CID 80517524
3-(3-Cyanophenoxy)cinnoline-4-carboxylic acid
CID 162357543

Frequently Asked Questions

What is the IUPAC name of 3-(4-cyano-2-methoxyphenoxy)-6-(4-cyanophenyl)-5-methylpyridazine-4-carboxylic acid?
The IUPAC name of 3-(4-cyano-2-methoxyphenoxy)-6-(4-cyanophenyl)-5-methylpyridazine-4-carboxylic acid (CID 167198596) is 3-(4-cyano-2-methoxyphenoxy)-6-(4-cyanophenyl)-5-methylpyridazine-4-carboxylic acid.
What is the SMILES notation for 3-(4-cyano-2-methoxyphenoxy)-6-(4-cyanophenyl)-5-methylpyridazine-4-carboxylic acid?
The canonical SMILES for 3-(4-cyano-2-methoxyphenoxy)-6-(4-cyanophenyl)-5-methylpyridazine-4-carboxylic acid is COc1cc(C#N)ccc1Oc1nnc(-c2ccc(C#N)cc2)c(C)c1C(=O)O.
What is the InChIKey of 3-(4-cyano-2-methoxyphenoxy)-6-(4-cyanophenyl)-5-methylpyridazine-4-carboxylic acid?
The InChIKey is MHXUTVYTWXOLRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14N4O4/c1-12-18(21(26)27)20(29-16-8-5-14(11-23)9-17(16)28-2)25-24-19(12)15-6-3-13(10-22)4-7-15/h3-9H,1-2H3,(H,26,27).
What are the key properties of 3-(4-cyano-2-methoxyphenoxy)-6-(4-cyanophenyl)-5-methylpyridazine-4-carboxylic acid?
3-(4-cyano-2-methoxyphenoxy)-6-(4-cyanophenyl)-5-methylpyridazine-4-carboxylic acid has a molecular weight of 386.37 g/mol, XLogP of 3.69, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-cyano-2-methoxyphenoxy)-6-(4-cyanophenyl)-5-methylpyridazine-4-carboxylic acid is sourced from PubChem (CID 167198596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).