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

C17H13F2N3O4 — CID 167197538

IUPAC3-(4-cyano-2-methoxyphenoxy)-6-(2,2-difluorocyclopropyl)-5-methylpyridazine-4-carboxylic acid
SMILESCOc1cc(C#N)ccc1Oc1nnc(C2CC2(F)F)c(C)c1C(=O)O
InChIInChI=1S/C17H13F2N3O4/c1-8-13(16(23)24)15(22-21-14(8)10-6-17(10,18)19)26-11-4-3-9(7-20)5-12(11)25-2/h3-5,10H,6H2,1-2H3,(H,23,24)
InChIKeyGJXGJIVZOCZPKD-UHFFFAOYSA-N
MW361.30 g/mol
LogP3.28
Rot. Bonds5

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

3-(4-cyano-2-methoxyphenoxy)-6-(2,2-difluorocyclopropyl)-5-methylpyridazine-4-carboxylic acid (PubChem CID 167197538) has the molecular formula C17H13F2N3O4 and a molecular weight of 361.30 g/mol. Its IUPAC name is 3-(4-cyano-2-methoxyphenoxy)-6-(2,2-difluorocyclopropyl)-5-methylpyridazine-4-carboxylic acid.

Molecular Properties

Compound Name3-(4-cyano-2-methoxyphenoxy)-6-(2,2-difluorocyclopropyl)-5-methylpyridazine-4-carboxylic acid
PubChem CID167197538
Molecular FormulaC17H13F2N3O4
Molecular Weight361.30 g/mol
Exact Mass361.09
IUPAC Name3-(4-cyano-2-methoxyphenoxy)-6-(2,2-difluorocyclopropyl)-5-methylpyridazine-4-carboxylic acid
SMILESCOc1cc(C#N)ccc1Oc1nnc(C2CC2(F)F)c(C)c1C(=O)O
InChIInChI=1S/C17H13F2N3O4/c1-8-13(16(23)24)15(22-21-14(8)10-6-17(10,18)19)26-11-4-3-9(7-20)5-12(11)25-2/h3-5,10H,6H2,1-2H3,(H,23,24)
InChIKeyGJXGJIVZOCZPKD-UHFFFAOYSA-N
XLogP3.28
TPSA105.33 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.30
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(4-cyano-2-methoxyphenoxy)-6-(2,2-difluorocyclopropyl)-5-methylpyridazine-4-carboxylic acid?
The IUPAC name of 3-(4-cyano-2-methoxyphenoxy)-6-(2,2-difluorocyclopropyl)-5-methylpyridazine-4-carboxylic acid (CID 167197538) is 3-(4-cyano-2-methoxyphenoxy)-6-(2,2-difluorocyclopropyl)-5-methylpyridazine-4-carboxylic acid.
What is the SMILES notation for 3-(4-cyano-2-methoxyphenoxy)-6-(2,2-difluorocyclopropyl)-5-methylpyridazine-4-carboxylic acid?
The canonical SMILES for 3-(4-cyano-2-methoxyphenoxy)-6-(2,2-difluorocyclopropyl)-5-methylpyridazine-4-carboxylic acid is COc1cc(C#N)ccc1Oc1nnc(C2CC2(F)F)c(C)c1C(=O)O.
What is the InChIKey of 3-(4-cyano-2-methoxyphenoxy)-6-(2,2-difluorocyclopropyl)-5-methylpyridazine-4-carboxylic acid?
The InChIKey is GJXGJIVZOCZPKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13F2N3O4/c1-8-13(16(23)24)15(22-21-14(8)10-6-17(10,18)19)26-11-4-3-9(7-20)5-12(11)25-2/h3-5,10H,6H2,1-2H3,(H,23,24).
What are the key properties of 3-(4-cyano-2-methoxyphenoxy)-6-(2,2-difluorocyclopropyl)-5-methylpyridazine-4-carboxylic acid?
3-(4-cyano-2-methoxyphenoxy)-6-(2,2-difluorocyclopropyl)-5-methylpyridazine-4-carboxylic acid has a molecular weight of 361.30 g/mol, XLogP of 3.28, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-cyano-2-methoxyphenoxy)-6-(2,2-difluorocyclopropyl)-5-methylpyridazine-4-carboxylic acid is sourced from PubChem (CID 167197538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).