2-(4-fluorophenyl)-6-methylsulfonyl-3-(4-methylsulfonylphenyl)pyrazolo[1,5-b]pyridazine

C20H16FN3O4S2 — CID 11155025

IUPAC2-(4-fluorophenyl)-6-methylsulfonyl-3-(4-methylsulfonylphenyl)pyrazolo[1,5-b]pyridazine
SMILESCS(=O)(=O)c1ccc(-c2c(-c3ccc(F)cc3)nn3nc(S(C)(=O)=O)ccc23)cc1
InChIInChI=1S/C20H16FN3O4S2/c1-29(25,26)16-9-5-13(6-10-16)19-17-11-12-18(30(2,27)28)22-24(17)23-20(19)14-3-7-15(21)8-4-14/h3-12H,1-2H3
InChIKeyXQLBZTCUEJYJOB-UHFFFAOYSA-N
MW445.50 g/mol
LogP3.01
Rot. Bonds4

About 2-(4-fluorophenyl)-6-methylsulfonyl-3-(4-methylsulfonylphenyl)pyrazolo[1,5-b]pyridazine

2-(4-fluorophenyl)-6-methylsulfonyl-3-(4-methylsulfonylphenyl)pyrazolo[1,5-b]pyridazine (PubChem CID 11155025) has the molecular formula C20H16FN3O4S2 and a molecular weight of 445.50 g/mol. Its IUPAC name is 2-(4-fluorophenyl)-6-methylsulfonyl-3-(4-methylsulfonylphenyl)pyrazolo[1,5-b]pyridazine.

Molecular Properties

Compound Name2-(4-fluorophenyl)-6-methylsulfonyl-3-(4-methylsulfonylphenyl)pyrazolo[1,5-b]pyridazine
PubChem CID11155025
Molecular FormulaC20H16FN3O4S2
Molecular Weight445.50 g/mol
Exact Mass445.06
IUPAC Name2-(4-fluorophenyl)-6-methylsulfonyl-3-(4-methylsulfonylphenyl)pyrazolo[1,5-b]pyridazine
SMILESCS(=O)(=O)c1ccc(-c2c(-c3ccc(F)cc3)nn3nc(S(C)(=O)=O)ccc23)cc1
InChIInChI=1S/C20H16FN3O4S2/c1-29(25,26)16-9-5-13(6-10-16)19-17-11-12-18(30(2,27)28)22-24(17)23-20(19)14-3-7-15(21)8-4-14/h3-12H,1-2H3
InChIKeyXQLBZTCUEJYJOB-UHFFFAOYSA-N
XLogP3.01
TPSA98.47 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.50
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

3-(4-Methanesulfonyl-phenyl)-2-phenyl-pyrazolo[1,5-b]pyridazine
CID 11725371
2-(3-Fluoro-phenyl)-3-(4-methanesulfonyl-phenyl)-pyrazolo[1,5-b]pyridazine
CID 44395179
2-(4-Fluoro-phenyl)-3-(4-methanesulfonyl-phenyl)-pyrazolo[1,5-b]pyridazine
CID 44395210
6-Ethyl-2-(4-fluoro-phenyl)-3-(4-methanesulfonyl-phenyl)-pyrazolo[1,5-b]pyridazine
CID 44395024
2-(4-Fluoro-phenyl)-3-(4-methanesulfonyl-phenyl)-6-methyl-pyrazolo[1,5-b]pyridazine
CID 44395063
4-[2-(4-Fluoro-phenyl)-pyrazolo[1,5-b]pyridazin-3-yl]-benzenesulfonamide
CID 44395070
3-(4-Methanesulfonyl-phenyl)-2-p-tolyl-pyrazolo[1,5-b]pyridazine
CID 44395098
3-(4-Methanesulfonyl-phenyl)-6-methyl-2-phenyl-pyrazolo[1,5-b]pyridazine
CID 44395167
3-(4-Fluorophenyl)-1-(4-methylphenyl)sulfonyl-5-methylsulfanylpyrazole
CID 2808054
4-(4-Fluorophenyl)sulfonyl-3-methyl-1-(4-methylphenyl)sulfonyl-5-phenylpyrazole
CID 162412603
3-(4-Fluorophenyl)-1-(4-methylphenyl)sulfonyl-5-phenylpyrazole
CID 135029075
3-(2-Fluorophenyl)-1-(4-methylphenyl)sulfonyl-5-phenylpyrazole
CID 135029078

Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorophenyl)-6-methylsulfonyl-3-(4-methylsulfonylphenyl)pyrazolo[1,5-b]pyridazine?
The IUPAC name of 2-(4-fluorophenyl)-6-methylsulfonyl-3-(4-methylsulfonylphenyl)pyrazolo[1,5-b]pyridazine (CID 11155025) is 2-(4-fluorophenyl)-6-methylsulfonyl-3-(4-methylsulfonylphenyl)pyrazolo[1,5-b]pyridazine.
What is the SMILES notation for 2-(4-fluorophenyl)-6-methylsulfonyl-3-(4-methylsulfonylphenyl)pyrazolo[1,5-b]pyridazine?
The canonical SMILES for 2-(4-fluorophenyl)-6-methylsulfonyl-3-(4-methylsulfonylphenyl)pyrazolo[1,5-b]pyridazine is CS(=O)(=O)c1ccc(-c2c(-c3ccc(F)cc3)nn3nc(S(C)(=O)=O)ccc23)cc1.
What is the InChIKey of 2-(4-fluorophenyl)-6-methylsulfonyl-3-(4-methylsulfonylphenyl)pyrazolo[1,5-b]pyridazine?
The InChIKey is XQLBZTCUEJYJOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16FN3O4S2/c1-29(25,26)16-9-5-13(6-10-16)19-17-11-12-18(30(2,27)28)22-24(17)23-20(19)14-3-7-15(21)8-4-14/h3-12H,1-2H3.
What are the key properties of 2-(4-fluorophenyl)-6-methylsulfonyl-3-(4-methylsulfonylphenyl)pyrazolo[1,5-b]pyridazine?
2-(4-fluorophenyl)-6-methylsulfonyl-3-(4-methylsulfonylphenyl)pyrazolo[1,5-b]pyridazine has a molecular weight of 445.50 g/mol, XLogP of 3.01, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorophenyl)-6-methylsulfonyl-3-(4-methylsulfonylphenyl)pyrazolo[1,5-b]pyridazine is sourced from PubChem (CID 11155025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).