4-[4,5-dimethyl-3-(trifluoromethyl)pyrazol-1-yl]-1-methylsulfonylpiperidine

C12H18F3N3O2S — CID 122633449

IUPAC4-[4,5-dimethyl-3-(trifluoromethyl)pyrazol-1-yl]-1-methylsulfonylpiperidine
SMILESCc1c(C(F)(F)F)nn(C2CCN(S(C)(=O)=O)CC2)c1C
InChIInChI=1S/C12H18F3N3O2S/c1-8-9(2)18(16-11(8)12(13,14)15)10-4-6-17(7-5-10)21(3,19)20/h10H,4-7H2,1-3H3
InChIKeyWUTUFUSWEWIDFW-UHFFFAOYSA-N
MW325.36 g/mol
LogP2.12
Rot. Bonds2

About 4-[4,5-dimethyl-3-(trifluoromethyl)pyrazol-1-yl]-1-methylsulfonylpiperidine

4-[4,5-dimethyl-3-(trifluoromethyl)pyrazol-1-yl]-1-methylsulfonylpiperidine (PubChem CID 122633449) has the molecular formula C12H18F3N3O2S and a molecular weight of 325.36 g/mol. Its IUPAC name is 4-[4,5-dimethyl-3-(trifluoromethyl)pyrazol-1-yl]-1-methylsulfonylpiperidine.

Molecular Properties

Compound Name4-[4,5-dimethyl-3-(trifluoromethyl)pyrazol-1-yl]-1-methylsulfonylpiperidine
PubChem CID122633449
Molecular FormulaC12H18F3N3O2S
Molecular Weight325.36 g/mol
Exact Mass325.11
IUPAC Name4-[4,5-dimethyl-3-(trifluoromethyl)pyrazol-1-yl]-1-methylsulfonylpiperidine
SMILESCc1c(C(F)(F)F)nn(C2CCN(S(C)(=O)=O)CC2)c1C
InChIInChI=1S/C12H18F3N3O2S/c1-8-9(2)18(16-11(8)12(13,14)15)10-4-6-17(7-5-10)21(3,19)20/h10H,4-7H2,1-3H3
InChIKeyWUTUFUSWEWIDFW-UHFFFAOYSA-N
XLogP2.12
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.36
LogP ≤ 52.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-(3,5-Dimethylpyrazol-1-YL)-1-methanesulfonylpiperidine
CID 73439281
1-[(1-Mesyl-4-piperidyl)methyl]-3,5-dimethylpyrazole
CID 71781244
3-(1,1-difluoroethyl)-1-propan-2-yl-6,7-dihydro-4H-thiopyrano[4,3-c]pyrazole 5,5-dioxide
CID 90162133
2,6-dimethyl-3-(trifluoromethylsulfonylmethyl)-5,7-dihydro-4H-pyrazolo[3,4-c]pyridine
CID 90452351
1-[(1-Ethylsulfonylpiperidin-4-yl)methyl]-5-methyl-3-(trifluoromethyl)pyrazol-4-amine
CID 118171327
1-Cyclopentyl-3-(difluoromethyl)-4,5-dimethylpyrazole
CID 122632519
1-Cyclohexyl-4,5-dimethyl-3-(trifluoromethyl)pyrazole
CID 122632565
1-Cyclopentyl-4-ethyl-5-methyl-3-(trifluoromethyl)pyrazole
CID 122632641
2-Methyl-1-methylsulfonyl-4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]piperidine
CID 122633595
4-[4-Methyl-5-propan-2-yl-3-(trifluoromethyl)pyrazol-1-yl]-1-methylsulfonylpiperidine
CID 134331566
4-[5-Ethyl-4-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-methylsulfonylpiperidine
CID 134331570
2-Methyl-1-methylsulfonyl-4-[5-propan-2-yl-3-(trifluoromethyl)pyrazol-1-yl]piperidine
CID 134331665

Frequently Asked Questions

What is the IUPAC name of 4-[4,5-dimethyl-3-(trifluoromethyl)pyrazol-1-yl]-1-methylsulfonylpiperidine?
The IUPAC name of 4-[4,5-dimethyl-3-(trifluoromethyl)pyrazol-1-yl]-1-methylsulfonylpiperidine (CID 122633449) is 4-[4,5-dimethyl-3-(trifluoromethyl)pyrazol-1-yl]-1-methylsulfonylpiperidine.
What is the SMILES notation for 4-[4,5-dimethyl-3-(trifluoromethyl)pyrazol-1-yl]-1-methylsulfonylpiperidine?
The canonical SMILES for 4-[4,5-dimethyl-3-(trifluoromethyl)pyrazol-1-yl]-1-methylsulfonylpiperidine is Cc1c(C(F)(F)F)nn(C2CCN(S(C)(=O)=O)CC2)c1C.
What is the InChIKey of 4-[4,5-dimethyl-3-(trifluoromethyl)pyrazol-1-yl]-1-methylsulfonylpiperidine?
The InChIKey is WUTUFUSWEWIDFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18F3N3O2S/c1-8-9(2)18(16-11(8)12(13,14)15)10-4-6-17(7-5-10)21(3,19)20/h10H,4-7H2,1-3H3.
What are the key properties of 4-[4,5-dimethyl-3-(trifluoromethyl)pyrazol-1-yl]-1-methylsulfonylpiperidine?
4-[4,5-dimethyl-3-(trifluoromethyl)pyrazol-1-yl]-1-methylsulfonylpiperidine has a molecular weight of 325.36 g/mol, XLogP of 2.12, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4,5-dimethyl-3-(trifluoromethyl)pyrazol-1-yl]-1-methylsulfonylpiperidine is sourced from PubChem (CID 122633449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).