3-(3,4-difluorophenyl)sulfanyl-5,6-dimethylpyridazine-4-carboxylic acid

C13H10F2N2O2S — CID 62702286

IUPAC3-(3,4-difluorophenyl)sulfanyl-5,6-dimethylpyridazine-4-carboxylic acid
SMILESCc1nnc(Sc2ccc(F)c(F)c2)c(C(=O)O)c1C
InChIInChI=1S/C13H10F2N2O2S/c1-6-7(2)16-17-12(11(6)13(18)19)20-8-3-4-9(14)10(15)5-8/h3-5H,1-2H3,(H,18,19)
InChIKeyHEMZKNKXRRKPOH-UHFFFAOYSA-N
MW296.30 g/mol
LogP3.22
Rot. Bonds3

About 3-(3,4-difluorophenyl)sulfanyl-5,6-dimethylpyridazine-4-carboxylic acid

3-(3,4-difluorophenyl)sulfanyl-5,6-dimethylpyridazine-4-carboxylic acid (PubChem CID 62702286) has the molecular formula C13H10F2N2O2S and a molecular weight of 296.30 g/mol. Its IUPAC name is 3-(3,4-difluorophenyl)sulfanyl-5,6-dimethylpyridazine-4-carboxylic acid.

Molecular Properties

Compound Name3-(3,4-difluorophenyl)sulfanyl-5,6-dimethylpyridazine-4-carboxylic acid
PubChem CID62702286
Molecular FormulaC13H10F2N2O2S
Molecular Weight296.30 g/mol
Exact Mass296.04
IUPAC Name3-(3,4-difluorophenyl)sulfanyl-5,6-dimethylpyridazine-4-carboxylic acid
SMILESCc1nnc(Sc2ccc(F)c(F)c2)c(C(=O)O)c1C
InChIInChI=1S/C13H10F2N2O2S/c1-6-7(2)16-17-12(11(6)13(18)19)20-8-3-4-9(14)10(15)5-8/h3-5H,1-2H3,(H,18,19)
InChIKeyHEMZKNKXRRKPOH-UHFFFAOYSA-N
XLogP3.22
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.30
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(3,4-difluorophenyl)sulfanyl-5,6-dimethylpyridazine-4-carboxylic acid?
The IUPAC name of 3-(3,4-difluorophenyl)sulfanyl-5,6-dimethylpyridazine-4-carboxylic acid (CID 62702286) is 3-(3,4-difluorophenyl)sulfanyl-5,6-dimethylpyridazine-4-carboxylic acid.
What is the SMILES notation for 3-(3,4-difluorophenyl)sulfanyl-5,6-dimethylpyridazine-4-carboxylic acid?
The canonical SMILES for 3-(3,4-difluorophenyl)sulfanyl-5,6-dimethylpyridazine-4-carboxylic acid is Cc1nnc(Sc2ccc(F)c(F)c2)c(C(=O)O)c1C.
What is the InChIKey of 3-(3,4-difluorophenyl)sulfanyl-5,6-dimethylpyridazine-4-carboxylic acid?
The InChIKey is HEMZKNKXRRKPOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10F2N2O2S/c1-6-7(2)16-17-12(11(6)13(18)19)20-8-3-4-9(14)10(15)5-8/h3-5H,1-2H3,(H,18,19).
What are the key properties of 3-(3,4-difluorophenyl)sulfanyl-5,6-dimethylpyridazine-4-carboxylic acid?
3-(3,4-difluorophenyl)sulfanyl-5,6-dimethylpyridazine-4-carboxylic acid has a molecular weight of 296.30 g/mol, XLogP of 3.22, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-difluorophenyl)sulfanyl-5,6-dimethylpyridazine-4-carboxylic acid is sourced from PubChem (CID 62702286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).