3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]sulfonyl-3,9-diazabicyclo[4.2.1]nonane

C12H17F3N4O2S — CID 120711780

IUPAC3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]sulfonyl-3,9-diazabicyclo[4.2.1]nonane
SMILESO=S(=O)(c1cnn(CC(F)(F)F)c1)N1CCC2CCC(C1)N2
InChIInChI=1S/C12H17F3N4O2S/c13-12(14,15)8-18-7-11(5-16-18)22(20,21)19-4-3-9-1-2-10(6-19)17-9/h5,7,9-10,17H,1-4,6,8H2
InChIKeyUMMUFNDYLTWYNH-UHFFFAOYSA-N
MW338.36 g/mol
LogP0.96
Rot. Bonds3

About 3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]sulfonyl-3,9-diazabicyclo[4.2.1]nonane

3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]sulfonyl-3,9-diazabicyclo[4.2.1]nonane (PubChem CID 120711780) has the molecular formula C12H17F3N4O2S and a molecular weight of 338.36 g/mol. Its IUPAC name is 3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]sulfonyl-3,9-diazabicyclo[4.2.1]nonane.

Molecular Properties

Compound Name3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]sulfonyl-3,9-diazabicyclo[4.2.1]nonane
PubChem CID120711780
Molecular FormulaC12H17F3N4O2S
Molecular Weight338.36 g/mol
Exact Mass338.10
IUPAC Name3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]sulfonyl-3,9-diazabicyclo[4.2.1]nonane
SMILESO=S(=O)(c1cnn(CC(F)(F)F)c1)N1CCC2CCC(C1)N2
InChIInChI=1S/C12H17F3N4O2S/c13-12(14,15)8-18-7-11(5-16-18)22(20,21)19-4-3-9-1-2-10(6-19)17-9/h5,7,9-10,17H,1-4,6,8H2
InChIKeyUMMUFNDYLTWYNH-UHFFFAOYSA-N
XLogP0.96
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.36
LogP ≤ 50.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]sulfonyl-3,9-diazabicyclo[4.2.1]nonane?
The IUPAC name of 3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]sulfonyl-3,9-diazabicyclo[4.2.1]nonane (CID 120711780) is 3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]sulfonyl-3,9-diazabicyclo[4.2.1]nonane.
What is the SMILES notation for 3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]sulfonyl-3,9-diazabicyclo[4.2.1]nonane?
The canonical SMILES for 3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]sulfonyl-3,9-diazabicyclo[4.2.1]nonane is O=S(=O)(c1cnn(CC(F)(F)F)c1)N1CCC2CCC(C1)N2.
What is the InChIKey of 3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]sulfonyl-3,9-diazabicyclo[4.2.1]nonane?
The InChIKey is UMMUFNDYLTWYNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17F3N4O2S/c13-12(14,15)8-18-7-11(5-16-18)22(20,21)19-4-3-9-1-2-10(6-19)17-9/h5,7,9-10,17H,1-4,6,8H2.
What are the key properties of 3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]sulfonyl-3,9-diazabicyclo[4.2.1]nonane?
3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]sulfonyl-3,9-diazabicyclo[4.2.1]nonane has a molecular weight of 338.36 g/mol, XLogP of 0.96, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]sulfonyl-3,9-diazabicyclo[4.2.1]nonane is sourced from PubChem (CID 120711780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).