methyl 3-(4-cyano-2-methoxyphenoxy)-6-(2,2-difluorocyclopropyl)-5-methylpyridazine-4-carboxylate

C18H15F2N3O4 — CID 170556622

IUPACmethyl 3-(4-cyano-2-methoxyphenoxy)-6-(2,2-difluorocyclopropyl)-5-methylpyridazine-4-carboxylate
SMILESCOC(=O)c1c(Oc2ccc(C#N)cc2OC)nnc(C2CC2(F)F)c1C
InChIInChI=1S/C18H15F2N3O4/c1-9-14(17(24)26-3)16(23-22-15(9)11-7-18(11,19)20)27-12-5-4-10(8-21)6-13(12)25-2/h4-6,11H,7H2,1-3H3
InChIKeyRSNHNWNJXLOODO-UHFFFAOYSA-N
MW375.33 g/mol
LogP3.37
Rot. Bonds5

About methyl 3-(4-cyano-2-methoxyphenoxy)-6-(2,2-difluorocyclopropyl)-5-methylpyridazine-4-carboxylate

methyl 3-(4-cyano-2-methoxyphenoxy)-6-(2,2-difluorocyclopropyl)-5-methylpyridazine-4-carboxylate (PubChem CID 170556622) has the molecular formula C18H15F2N3O4 and a molecular weight of 375.33 g/mol. Its IUPAC name is methyl 3-(4-cyano-2-methoxyphenoxy)-6-(2,2-difluorocyclopropyl)-5-methylpyridazine-4-carboxylate.

Molecular Properties

Compound Namemethyl 3-(4-cyano-2-methoxyphenoxy)-6-(2,2-difluorocyclopropyl)-5-methylpyridazine-4-carboxylate
PubChem CID170556622
Molecular FormulaC18H15F2N3O4
Molecular Weight375.33 g/mol
Exact Mass375.10
IUPAC Namemethyl 3-(4-cyano-2-methoxyphenoxy)-6-(2,2-difluorocyclopropyl)-5-methylpyridazine-4-carboxylate
SMILESCOC(=O)c1c(Oc2ccc(C#N)cc2OC)nnc(C2CC2(F)F)c1C
InChIInChI=1S/C18H15F2N3O4/c1-9-14(17(24)26-3)16(23-22-15(9)11-7-18(11,19)20)27-12-5-4-10(8-21)6-13(12)25-2/h4-6,11H,7H2,1-3H3
InChIKeyRSNHNWNJXLOODO-UHFFFAOYSA-N
XLogP3.37
TPSA94.33 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.33
LogP ≤ 53.37
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)-6-(2,2-difluorocyclopropyl)-5-methylpyridazine-4-carboxylate?
The IUPAC name of methyl 3-(4-cyano-2-methoxyphenoxy)-6-(2,2-difluorocyclopropyl)-5-methylpyridazine-4-carboxylate (CID 170556622) is methyl 3-(4-cyano-2-methoxyphenoxy)-6-(2,2-difluorocyclopropyl)-5-methylpyridazine-4-carboxylate.
What is the SMILES notation for methyl 3-(4-cyano-2-methoxyphenoxy)-6-(2,2-difluorocyclopropyl)-5-methylpyridazine-4-carboxylate?
The canonical SMILES for methyl 3-(4-cyano-2-methoxyphenoxy)-6-(2,2-difluorocyclopropyl)-5-methylpyridazine-4-carboxylate is COC(=O)c1c(Oc2ccc(C#N)cc2OC)nnc(C2CC2(F)F)c1C.
What is the InChIKey of methyl 3-(4-cyano-2-methoxyphenoxy)-6-(2,2-difluorocyclopropyl)-5-methylpyridazine-4-carboxylate?
The InChIKey is RSNHNWNJXLOODO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15F2N3O4/c1-9-14(17(24)26-3)16(23-22-15(9)11-7-18(11,19)20)27-12-5-4-10(8-21)6-13(12)25-2/h4-6,11H,7H2,1-3H3.
What are the key properties of methyl 3-(4-cyano-2-methoxyphenoxy)-6-(2,2-difluorocyclopropyl)-5-methylpyridazine-4-carboxylate?
methyl 3-(4-cyano-2-methoxyphenoxy)-6-(2,2-difluorocyclopropyl)-5-methylpyridazine-4-carboxylate has a molecular weight of 375.33 g/mol, XLogP of 3.37, 5 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)-6-(2,2-difluorocyclopropyl)-5-methylpyridazine-4-carboxylate is sourced from PubChem (CID 170556622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).