4-[5-ethyl-4-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-methylsulfonylpiperidine

C13H20F3N3O2S — CID 134331570

IUPAC4-[5-ethyl-4-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-methylsulfonylpiperidine
SMILESCCc1c(C)c(C(F)(F)F)nn1C1CCN(S(C)(=O)=O)CC1
InChIInChI=1S/C13H20F3N3O2S/c1-4-11-9(2)12(13(14,15)16)17-19(11)10-5-7-18(8-6-10)22(3,20)21/h10H,4-8H2,1-3H3
InChIKeyCTXOUIFYFODJDE-UHFFFAOYSA-N
MW339.38 g/mol
LogP2.37
Rot. Bonds3

About 4-[5-ethyl-4-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-methylsulfonylpiperidine

4-[5-ethyl-4-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-methylsulfonylpiperidine (PubChem CID 134331570) has the molecular formula C13H20F3N3O2S and a molecular weight of 339.38 g/mol. Its IUPAC name is 4-[5-ethyl-4-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-methylsulfonylpiperidine.

Molecular Properties

Compound Name4-[5-ethyl-4-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-methylsulfonylpiperidine
PubChem CID134331570
Molecular FormulaC13H20F3N3O2S
Molecular Weight339.38 g/mol
Exact Mass339.12
IUPAC Name4-[5-ethyl-4-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-methylsulfonylpiperidine
SMILESCCc1c(C)c(C(F)(F)F)nn1C1CCN(S(C)(=O)=O)CC1
InChIInChI=1S/C13H20F3N3O2S/c1-4-11-9(2)12(13(14,15)16)17-19(11)10-5-7-18(8-6-10)22(3,20)21/h10H,4-8H2,1-3H3
InChIKeyCTXOUIFYFODJDE-UHFFFAOYSA-N
XLogP2.37
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.38
LogP ≤ 52.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

11-(3,3,3-Trifluoropropanesulfonyl)-7,8,11-triazatricyclo[6.4.0.0^{2,6}]dodeca-1,6-diene
CID 119102663
5-tert-butyl-1-methyl-3-(trifluoromethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine
CID 57559211
5-ethyl-1-methyl-3-(trifluoromethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine
CID 71029829
3-(1,1-Difluoroethyl)-1-propan-2-yl-4,6-dihydrothieno[3,4-d]pyrazole 5,5-dioxide
CID 90162089
3-(1,1-difluoroethyl)-1-propan-2-yl-6,7-dihydro-4H-thiopyrano[4,3-c]pyrazole 5,5-dioxide
CID 90162133
5-methyl-1-propan-2-yl-3-(trifluoromethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine
CID 90162166
5-(Difluoromethyl)-3-(1-fluoroethyl)-4-methyl-1-propan-2-ylpyrazole
CID 90162226
1-Methyl-3-(trifluoromethyl)-1,4,6,7-tetrahydrothiopyrano[4,3-c]pyrazole 5,5-dioxide
CID 90167801
1,5-dimethyl-3-(trifluoromethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine
CID 90167824
1-Cyclopentyl-5-ethyl-4-methyl-3-(trifluoromethyl)pyrazole
CID 118153107
1-Cyclopentyl-4,5-dimethyl-3-(2,2,2-trifluoroethyl)pyrazole
CID 122632520
4-[4,5-Dimethyl-3-(trifluoromethyl)pyrazol-1-yl]-1-methylsulfonylpiperidine
CID 122633449

Frequently Asked Questions

What is the IUPAC name of 4-[5-ethyl-4-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-methylsulfonylpiperidine?
The IUPAC name of 4-[5-ethyl-4-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-methylsulfonylpiperidine (CID 134331570) is 4-[5-ethyl-4-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-methylsulfonylpiperidine.
What is the SMILES notation for 4-[5-ethyl-4-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-methylsulfonylpiperidine?
The canonical SMILES for 4-[5-ethyl-4-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-methylsulfonylpiperidine is CCc1c(C)c(C(F)(F)F)nn1C1CCN(S(C)(=O)=O)CC1.
What is the InChIKey of 4-[5-ethyl-4-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-methylsulfonylpiperidine?
The InChIKey is CTXOUIFYFODJDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20F3N3O2S/c1-4-11-9(2)12(13(14,15)16)17-19(11)10-5-7-18(8-6-10)22(3,20)21/h10H,4-8H2,1-3H3.
What are the key properties of 4-[5-ethyl-4-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-methylsulfonylpiperidine?
4-[5-ethyl-4-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-methylsulfonylpiperidine has a molecular weight of 339.38 g/mol, XLogP of 2.37, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-ethyl-4-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-methylsulfonylpiperidine is sourced from PubChem (CID 134331570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).