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

C12H17F3N4O2S — CID 120719438

IUPAC9-[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)N1C2CCNCC1CC2
InChIInChI=1S/C12H17F3N4O2S/c13-12(14,15)8-18-7-11(6-17-18)22(20,21)19-9-1-2-10(19)5-16-4-3-9/h6-7,9-10,16H,1-5,8H2
InChIKeyXOWDPYUZXNQGLP-UHFFFAOYSA-N
MW338.36 g/mol
LogP0.96
Rot. Bonds3

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

9-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]sulfonyl-3,9-diazabicyclo[4.2.1]nonane (PubChem CID 120719438) has the molecular formula C12H17F3N4O2S and a molecular weight of 338.36 g/mol. Its IUPAC name is 9-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]sulfonyl-3,9-diazabicyclo[4.2.1]nonane.

Molecular Properties

Compound Name9-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]sulfonyl-3,9-diazabicyclo[4.2.1]nonane
PubChem CID120719438
Molecular FormulaC12H17F3N4O2S
Molecular Weight338.36 g/mol
Exact Mass338.10
IUPAC Name9-[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)N1C2CCNCC1CC2
InChIInChI=1S/C12H17F3N4O2S/c13-12(14,15)8-18-7-11(6-17-18)22(20,21)19-9-1-2-10(19)5-16-4-3-9/h6-7,9-10,16H,1-5,8H2
InChIKeyXOWDPYUZXNQGLP-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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 9-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]sulfonyl-3,9-diazabicyclo[4.2.1]nonane?
The IUPAC name of 9-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]sulfonyl-3,9-diazabicyclo[4.2.1]nonane (CID 120719438) is 9-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]sulfonyl-3,9-diazabicyclo[4.2.1]nonane.
What is the SMILES notation for 9-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]sulfonyl-3,9-diazabicyclo[4.2.1]nonane?
The canonical SMILES for 9-[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)N1C2CCNCC1CC2.
What is the InChIKey of 9-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]sulfonyl-3,9-diazabicyclo[4.2.1]nonane?
The InChIKey is XOWDPYUZXNQGLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17F3N4O2S/c13-12(14,15)8-18-7-11(6-17-18)22(20,21)19-9-1-2-10(19)5-16-4-3-9/h6-7,9-10,16H,1-5,8H2.
What are the key properties of 9-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]sulfonyl-3,9-diazabicyclo[4.2.1]nonane?
9-[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 9-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]sulfonyl-3,9-diazabicyclo[4.2.1]nonane is sourced from PubChem (CID 120719438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).