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

C18H21N9O2S — CID 126912841

IUPAC3-[1-(1,2-dimethylimidazol-4-yl)sulfonylpiperidin-4-yl]-6-pyrazol-1-yl-[1,2,4]triazolo[4,3-b]pyridazine
SMILESCc1nc(S(=O)(=O)N2CCC(c3nnc4ccc(-n5cccn5)nn34)CC2)cn1C
InChIInChI=1S/C18H21N9O2S/c1-13-20-17(12-24(13)2)30(28,29)25-10-6-14(7-11-25)18-22-21-15-4-5-16(23-27(15)18)26-9-3-8-19-26/h3-5,8-9,12,14H,6-7,10-11H2,1-2H3
InChIKeyMSJBQZUUOLTPEV-UHFFFAOYSA-N
MW427.49 g/mol
LogP0.92
Rot. Bonds4

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

3-[1-(1,2-dimethylimidazol-4-yl)sulfonylpiperidin-4-yl]-6-pyrazol-1-yl-[1,2,4]triazolo[4,3-b]pyridazine (PubChem CID 126912841) has the molecular formula C18H21N9O2S and a molecular weight of 427.49 g/mol. Its IUPAC name is 3-[1-(1,2-dimethylimidazol-4-yl)sulfonylpiperidin-4-yl]-6-pyrazol-1-yl-[1,2,4]triazolo[4,3-b]pyridazine.

Molecular Properties

Compound Name3-[1-(1,2-dimethylimidazol-4-yl)sulfonylpiperidin-4-yl]-6-pyrazol-1-yl-[1,2,4]triazolo[4,3-b]pyridazine
PubChem CID126912841
Molecular FormulaC18H21N9O2S
Molecular Weight427.49 g/mol
Exact Mass427.15
IUPAC Name3-[1-(1,2-dimethylimidazol-4-yl)sulfonylpiperidin-4-yl]-6-pyrazol-1-yl-[1,2,4]triazolo[4,3-b]pyridazine
SMILESCc1nc(S(=O)(=O)N2CCC(c3nnc4ccc(-n5cccn5)nn34)CC2)cn1C
InChIInChI=1S/C18H21N9O2S/c1-13-20-17(12-24(13)2)30(28,29)25-10-6-14(7-11-25)18-22-21-15-4-5-16(23-27(15)18)26-9-3-8-19-26/h3-5,8-9,12,14H,6-7,10-11H2,1-2H3
InChIKeyMSJBQZUUOLTPEV-UHFFFAOYSA-N
XLogP0.92
TPSA116.10 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.49
LogP ≤ 50.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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Related Compounds

3-(1-methylsulfonylpiperidin-4-yl)-6-pyrazol-1-yl-[1,2,4]triazolo[4,3-b]pyridazine
CID 126912835
cyclobutyl-[4-(6-pyrazol-1-yl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)piperidin-1-yl]methanone
CID 126912802
5-methyl-4-[[4-(6-pyrazol-1-yl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)piperidin-1-yl]methyl]-1,2-oxazole
CID 126912881
(5-methyl-1,2-oxazol-4-yl)-[4-(6-pyrazol-1-yl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)piperidin-1-yl]methanone
CID 126912807
6-(azetidin-1-yl)-3-[1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperidin-4-yl]-[1,2,4]triazolo[4,3-b]pyridazine
CID 126912601
2-cyclopentyl-1-[4-(6-pyrazol-1-yl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)piperidin-1-yl]ethanone
CID 126912797
1-(1,2-dimethylimidazol-4-yl)sulfonyl-N-(2-pyrazol-1-ylphenyl)piperidine-4-carboxamide
CID 47087946
2-[4-(6-pyrazol-1-yl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)piperidin-1-yl]-1,3,4-thiadiazole
CID 126913014
[6-(dimethylamino)pyridazin-3-yl]-[4-(6-pyrazol-1-yl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)piperidin-1-yl]methanone
CID 126912829
3-[4-(1,2-dimethylimidazol-4-yl)sulfonylpiperazin-1-yl]-6-(4-methylpiperidin-1-yl)pyridazine
CID 122336258
6-tert-butyl-3-[1-(1-methylpyrazol-4-yl)sulfonylpiperidin-4-yl]-[1,2,4]triazolo[4,3-b]pyridazine
CID 126910617
3-[[4-(6-pyrazol-1-yl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)piperidin-1-yl]methyl]-1,2,4-oxadiazole
CID 126912883

Frequently Asked Questions

What is the IUPAC name of 3-[1-(1,2-dimethylimidazol-4-yl)sulfonylpiperidin-4-yl]-6-pyrazol-1-yl-[1,2,4]triazolo[4,3-b]pyridazine?
The IUPAC name of 3-[1-(1,2-dimethylimidazol-4-yl)sulfonylpiperidin-4-yl]-6-pyrazol-1-yl-[1,2,4]triazolo[4,3-b]pyridazine (CID 126912841) is 3-[1-(1,2-dimethylimidazol-4-yl)sulfonylpiperidin-4-yl]-6-pyrazol-1-yl-[1,2,4]triazolo[4,3-b]pyridazine.
What is the SMILES notation for 3-[1-(1,2-dimethylimidazol-4-yl)sulfonylpiperidin-4-yl]-6-pyrazol-1-yl-[1,2,4]triazolo[4,3-b]pyridazine?
The canonical SMILES for 3-[1-(1,2-dimethylimidazol-4-yl)sulfonylpiperidin-4-yl]-6-pyrazol-1-yl-[1,2,4]triazolo[4,3-b]pyridazine is Cc1nc(S(=O)(=O)N2CCC(c3nnc4ccc(-n5cccn5)nn34)CC2)cn1C.
What is the InChIKey of 3-[1-(1,2-dimethylimidazol-4-yl)sulfonylpiperidin-4-yl]-6-pyrazol-1-yl-[1,2,4]triazolo[4,3-b]pyridazine?
The InChIKey is MSJBQZUUOLTPEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N9O2S/c1-13-20-17(12-24(13)2)30(28,29)25-10-6-14(7-11-25)18-22-21-15-4-5-16(23-27(15)18)26-9-3-8-19-26/h3-5,8-9,12,14H,6-7,10-11H2,1-2H3.
What are the key properties of 3-[1-(1,2-dimethylimidazol-4-yl)sulfonylpiperidin-4-yl]-6-pyrazol-1-yl-[1,2,4]triazolo[4,3-b]pyridazine?
3-[1-(1,2-dimethylimidazol-4-yl)sulfonylpiperidin-4-yl]-6-pyrazol-1-yl-[1,2,4]triazolo[4,3-b]pyridazine has a molecular weight of 427.49 g/mol, XLogP of 0.92, 4 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(1,2-dimethylimidazol-4-yl)sulfonylpiperidin-4-yl]-6-pyrazol-1-yl-[1,2,4]triazolo[4,3-b]pyridazine is sourced from PubChem (CID 126912841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).