6-[3-(4-fluorophenyl)-4-(2-methylsulfonylpyrimidin-4-yl)pyrazol-1-yl]-[1,2,4]triazolo[4,3-b]pyridazine

C19H13FN8O2S — CID 69414294

IUPAC6-[3-(4-fluorophenyl)-4-(2-methylsulfonylpyrimidin-4-yl)pyrazol-1-yl]-[1,2,4]triazolo[4,3-b]pyridazine
SMILESCS(=O)(=O)c1nccc(-c2cn(-c3ccc4nncn4n3)nc2-c2ccc(F)cc2)n1
InChIInChI=1S/C19H13FN8O2S/c1-31(29,30)19-21-9-8-15(23-19)14-10-27(17-7-6-16-24-22-11-28(16)25-17)26-18(14)12-2-4-13(20)5-3-12/h2-11H,1H3
InChIKeyRRKLETYVFSGRBY-UHFFFAOYSA-N
MW436.43 g/mol
LogP1.98
Rot. Bonds4

About 6-[3-(4-fluorophenyl)-4-(2-methylsulfonylpyrimidin-4-yl)pyrazol-1-yl]-[1,2,4]triazolo[4,3-b]pyridazine

6-[3-(4-fluorophenyl)-4-(2-methylsulfonylpyrimidin-4-yl)pyrazol-1-yl]-[1,2,4]triazolo[4,3-b]pyridazine (PubChem CID 69414294) has the molecular formula C19H13FN8O2S and a molecular weight of 436.43 g/mol. Its IUPAC name is 6-[3-(4-fluorophenyl)-4-(2-methylsulfonylpyrimidin-4-yl)pyrazol-1-yl]-[1,2,4]triazolo[4,3-b]pyridazine.

Molecular Properties

Compound Name6-[3-(4-fluorophenyl)-4-(2-methylsulfonylpyrimidin-4-yl)pyrazol-1-yl]-[1,2,4]triazolo[4,3-b]pyridazine
PubChem CID69414294
Molecular FormulaC19H13FN8O2S
Molecular Weight436.43 g/mol
Exact Mass436.09
IUPAC Name6-[3-(4-fluorophenyl)-4-(2-methylsulfonylpyrimidin-4-yl)pyrazol-1-yl]-[1,2,4]triazolo[4,3-b]pyridazine
SMILESCS(=O)(=O)c1nccc(-c2cn(-c3ccc4nncn4n3)nc2-c2ccc(F)cc2)n1
InChIInChI=1S/C19H13FN8O2S/c1-31(29,30)19-21-9-8-15(23-19)14-10-27(17-7-6-16-24-22-11-28(16)25-17)26-18(14)12-2-4-13(20)5-3-12/h2-11H,1H3
InChIKeyRRKLETYVFSGRBY-UHFFFAOYSA-N
XLogP1.98
TPSA120.82 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.43
LogP ≤ 51.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 6-[3-(4-fluorophenyl)-4-(2-methylsulfonylpyrimidin-4-yl)pyrazol-1-yl]-[1,2,4]triazolo[4,3-b]pyridazine?
The IUPAC name of 6-[3-(4-fluorophenyl)-4-(2-methylsulfonylpyrimidin-4-yl)pyrazol-1-yl]-[1,2,4]triazolo[4,3-b]pyridazine (CID 69414294) is 6-[3-(4-fluorophenyl)-4-(2-methylsulfonylpyrimidin-4-yl)pyrazol-1-yl]-[1,2,4]triazolo[4,3-b]pyridazine.
What is the SMILES notation for 6-[3-(4-fluorophenyl)-4-(2-methylsulfonylpyrimidin-4-yl)pyrazol-1-yl]-[1,2,4]triazolo[4,3-b]pyridazine?
The canonical SMILES for 6-[3-(4-fluorophenyl)-4-(2-methylsulfonylpyrimidin-4-yl)pyrazol-1-yl]-[1,2,4]triazolo[4,3-b]pyridazine is CS(=O)(=O)c1nccc(-c2cn(-c3ccc4nncn4n3)nc2-c2ccc(F)cc2)n1.
What is the InChIKey of 6-[3-(4-fluorophenyl)-4-(2-methylsulfonylpyrimidin-4-yl)pyrazol-1-yl]-[1,2,4]triazolo[4,3-b]pyridazine?
The InChIKey is RRKLETYVFSGRBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13FN8O2S/c1-31(29,30)19-21-9-8-15(23-19)14-10-27(17-7-6-16-24-22-11-28(16)25-17)26-18(14)12-2-4-13(20)5-3-12/h2-11H,1H3.
What are the key properties of 6-[3-(4-fluorophenyl)-4-(2-methylsulfonylpyrimidin-4-yl)pyrazol-1-yl]-[1,2,4]triazolo[4,3-b]pyridazine?
6-[3-(4-fluorophenyl)-4-(2-methylsulfonylpyrimidin-4-yl)pyrazol-1-yl]-[1,2,4]triazolo[4,3-b]pyridazine has a molecular weight of 436.43 g/mol, XLogP of 1.98, 4 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-(4-fluorophenyl)-4-(2-methylsulfonylpyrimidin-4-yl)pyrazol-1-yl]-[1,2,4]triazolo[4,3-b]pyridazine is sourced from PubChem (CID 69414294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).