4-[2-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]sulfonylpropan-2-yl]piperidine

C13H20F3N3O2S — CID 122424296

IUPAC4-[2-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]sulfonylpropan-2-yl]piperidine
SMILESCn1cc(S(=O)(=O)C(C)(C)C2CCNCC2)c(C(F)(F)F)n1
InChIInChI=1S/C13H20F3N3O2S/c1-12(2,9-4-6-17-7-5-9)22(20,21)10-8-19(3)18-11(10)13(14,15)16/h8-9,17H,4-7H2,1-3H3
InChIKeyWMHKOBYOEWXCJR-UHFFFAOYSA-N
MW339.38 g/mol
LogP1.99
Rot. Bonds3

About 4-[2-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]sulfonylpropan-2-yl]piperidine

4-[2-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]sulfonylpropan-2-yl]piperidine (PubChem CID 122424296) has the molecular formula C13H20F3N3O2S and a molecular weight of 339.38 g/mol. Its IUPAC name is 4-[2-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]sulfonylpropan-2-yl]piperidine.

Molecular Properties

Compound Name4-[2-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]sulfonylpropan-2-yl]piperidine
PubChem CID122424296
Molecular FormulaC13H20F3N3O2S
Molecular Weight339.38 g/mol
Exact Mass339.12
IUPAC Name4-[2-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]sulfonylpropan-2-yl]piperidine
SMILESCn1cc(S(=O)(=O)C(C)(C)C2CCNCC2)c(C(F)(F)F)n1
InChIInChI=1S/C13H20F3N3O2S/c1-12(2,9-4-6-17-7-5-9)22(20,21)10-8-19(3)18-11(10)13(14,15)16/h8-9,17H,4-7H2,1-3H3
InChIKeyWMHKOBYOEWXCJR-UHFFFAOYSA-N
XLogP1.99
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.38
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]sulfonylpropan-2-yl]piperidine?
The IUPAC name of 4-[2-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]sulfonylpropan-2-yl]piperidine (CID 122424296) is 4-[2-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]sulfonylpropan-2-yl]piperidine.
What is the SMILES notation for 4-[2-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]sulfonylpropan-2-yl]piperidine?
The canonical SMILES for 4-[2-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]sulfonylpropan-2-yl]piperidine is Cn1cc(S(=O)(=O)C(C)(C)C2CCNCC2)c(C(F)(F)F)n1.
What is the InChIKey of 4-[2-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]sulfonylpropan-2-yl]piperidine?
The InChIKey is WMHKOBYOEWXCJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20F3N3O2S/c1-12(2,9-4-6-17-7-5-9)22(20,21)10-8-19(3)18-11(10)13(14,15)16/h8-9,17H,4-7H2,1-3H3.
What are the key properties of 4-[2-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]sulfonylpropan-2-yl]piperidine?
4-[2-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]sulfonylpropan-2-yl]piperidine has a molecular weight of 339.38 g/mol, XLogP of 1.99, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]sulfonylpropan-2-yl]piperidine is sourced from PubChem (CID 122424296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).