3-(4-methylpyrazol-1-yl)-8-(1,3,5-trimethylpyrazol-4-yl)sulfonyl-8-azabicyclo[3.2.1]octane

C17H25N5O2S — CID 154854416

IUPAC3-(4-methylpyrazol-1-yl)-8-(1,3,5-trimethylpyrazol-4-yl)sulfonyl-8-azabicyclo[3.2.1]octane
SMILESCc1cnn(C2CC3CCC(C2)N3S(=O)(=O)c2c(C)nn(C)c2C)c1
InChIInChI=1S/C17H25N5O2S/c1-11-9-18-21(10-11)16-7-14-5-6-15(8-16)22(14)25(23,24)17-12(2)19-20(4)13(17)3/h9-10,14-16H,5-8H2,1-4H3
InChIKeyWLJCCIFHMHTVNG-UHFFFAOYSA-N
MW363.49 g/mol
LogP2.10
Rot. Bonds3

About 3-(4-methylpyrazol-1-yl)-8-(1,3,5-trimethylpyrazol-4-yl)sulfonyl-8-azabicyclo[3.2.1]octane

3-(4-methylpyrazol-1-yl)-8-(1,3,5-trimethylpyrazol-4-yl)sulfonyl-8-azabicyclo[3.2.1]octane (PubChem CID 154854416) has the molecular formula C17H25N5O2S and a molecular weight of 363.49 g/mol. Its IUPAC name is 3-(4-methylpyrazol-1-yl)-8-(1,3,5-trimethylpyrazol-4-yl)sulfonyl-8-azabicyclo[3.2.1]octane.

Molecular Properties

Compound Name3-(4-methylpyrazol-1-yl)-8-(1,3,5-trimethylpyrazol-4-yl)sulfonyl-8-azabicyclo[3.2.1]octane
PubChem CID154854416
Molecular FormulaC17H25N5O2S
Molecular Weight363.49 g/mol
Exact Mass363.17
IUPAC Name3-(4-methylpyrazol-1-yl)-8-(1,3,5-trimethylpyrazol-4-yl)sulfonyl-8-azabicyclo[3.2.1]octane
SMILESCc1cnn(C2CC3CCC(C2)N3S(=O)(=O)c2c(C)nn(C)c2C)c1
InChIInChI=1S/C17H25N5O2S/c1-11-9-18-21(10-11)16-7-14-5-6-15(8-16)22(14)25(23,24)17-12(2)19-20(4)13(17)3/h9-10,14-16H,5-8H2,1-4H3
InChIKeyWLJCCIFHMHTVNG-UHFFFAOYSA-N
XLogP2.10
TPSA73.02 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.49
LogP ≤ 52.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

3,5-dimethyl-4-[[3-(4-methylpyrazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]sulfonyl]-1,2-oxazole
CID 154884055
3-bromo-8-(1,3,5-trimethylpyrazol-4-yl)sulfonyl-8-azabicyclo[3.2.1]octane
CID 80666960
8-(5-chlorothiophen-2-yl)sulfonyl-3-(4-methylpyrazol-1-yl)-8-azabicyclo[3.2.1]octane
CID 154583813
8-(3-chloro-4-methylphenyl)sulfonyl-3-(4-methylpyrazol-1-yl)-8-azabicyclo[3.2.1]octane
CID 154884108
1-cyclobutyl-4-methylpyrazole
CID 59225391
8-[(2-chlorophenyl)methylsulfonyl]-3-(4-methylpyrazol-1-yl)-8-azabicyclo[3.2.1]octane
CID 154831363
3-methyl-6-[3-(4-methylpyrazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]-1H-pyrimidine-2,4-dione
CID 154830380
1-(3-fluorocyclopentyl)-4-methylpyrazole
CID 84731747
2-(1,3,5-trimethylpyrazol-4-yl)sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole
CID 121184119
1-cyclobutyl-4-methylpyrazole;ethane;methanol
CID 162747933
4-[2-(chloromethyl)-3-methylpyrrolidin-1-yl]sulfonyl-1,3,5-trimethylpyrazole
CID 102788489
3,5-dimethyl-4-[3-(4-methylpyrazol-1-yl)pyrrolidin-1-yl]sulfonyl-1H-pyrazole
CID 126947247

Frequently Asked Questions

What is the IUPAC name of 3-(4-methylpyrazol-1-yl)-8-(1,3,5-trimethylpyrazol-4-yl)sulfonyl-8-azabicyclo[3.2.1]octane?
The IUPAC name of 3-(4-methylpyrazol-1-yl)-8-(1,3,5-trimethylpyrazol-4-yl)sulfonyl-8-azabicyclo[3.2.1]octane (CID 154854416) is 3-(4-methylpyrazol-1-yl)-8-(1,3,5-trimethylpyrazol-4-yl)sulfonyl-8-azabicyclo[3.2.1]octane.
What is the SMILES notation for 3-(4-methylpyrazol-1-yl)-8-(1,3,5-trimethylpyrazol-4-yl)sulfonyl-8-azabicyclo[3.2.1]octane?
The canonical SMILES for 3-(4-methylpyrazol-1-yl)-8-(1,3,5-trimethylpyrazol-4-yl)sulfonyl-8-azabicyclo[3.2.1]octane is Cc1cnn(C2CC3CCC(C2)N3S(=O)(=O)c2c(C)nn(C)c2C)c1.
What is the InChIKey of 3-(4-methylpyrazol-1-yl)-8-(1,3,5-trimethylpyrazol-4-yl)sulfonyl-8-azabicyclo[3.2.1]octane?
The InChIKey is WLJCCIFHMHTVNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N5O2S/c1-11-9-18-21(10-11)16-7-14-5-6-15(8-16)22(14)25(23,24)17-12(2)19-20(4)13(17)3/h9-10,14-16H,5-8H2,1-4H3.
What are the key properties of 3-(4-methylpyrazol-1-yl)-8-(1,3,5-trimethylpyrazol-4-yl)sulfonyl-8-azabicyclo[3.2.1]octane?
3-(4-methylpyrazol-1-yl)-8-(1,3,5-trimethylpyrazol-4-yl)sulfonyl-8-azabicyclo[3.2.1]octane has a molecular weight of 363.49 g/mol, XLogP of 2.10, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methylpyrazol-1-yl)-8-(1,3,5-trimethylpyrazol-4-yl)sulfonyl-8-azabicyclo[3.2.1]octane is sourced from PubChem (CID 154854416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).