2-methyl-1-methylsulfonyl-4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]piperidine

C12H18F3N3O2S — CID 122633595

IUPAC2-methyl-1-methylsulfonyl-4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]piperidine
SMILESCc1cc(C(F)(F)F)nn1C1CCN(S(C)(=O)=O)C(C)C1
InChIInChI=1S/C12H18F3N3O2S/c1-8-6-10(4-5-17(8)21(3,19)20)18-9(2)7-11(16-18)12(13,14)15/h7-8,10H,4-6H2,1-3H3
InChIKeyKQUCRNBXJAWMDO-UHFFFAOYSA-N
MW325.36 g/mol
LogP2.20
Rot. Bonds2

About 2-methyl-1-methylsulfonyl-4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]piperidine

2-methyl-1-methylsulfonyl-4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]piperidine (PubChem CID 122633595) has the molecular formula C12H18F3N3O2S and a molecular weight of 325.36 g/mol. Its IUPAC name is 2-methyl-1-methylsulfonyl-4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]piperidine.

Molecular Properties

Compound Name2-methyl-1-methylsulfonyl-4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]piperidine
PubChem CID122633595
Molecular FormulaC12H18F3N3O2S
Molecular Weight325.36 g/mol
Exact Mass325.11
IUPAC Name2-methyl-1-methylsulfonyl-4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]piperidine
SMILESCc1cc(C(F)(F)F)nn1C1CCN(S(C)(=O)=O)C(C)C1
InChIInChI=1S/C12H18F3N3O2S/c1-8-6-10(4-5-17(8)21(3,19)20)18-9(2)7-11(16-18)12(13,14)15/h7-8,10H,4-6H2,1-3H3
InChIKeyKQUCRNBXJAWMDO-UHFFFAOYSA-N
XLogP2.20
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 ≤ 52.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-[2-[(3,5-dimethylpyrazol-1-yl)methyl]piperidin-1-yl]-N,N-dimethylpropane-1-sulfonamide
CID 53616461
3-[2-[(3,5-Dimethylpyrazol-1-yl)methyl]piperidin-1-yl]propane-1-sulfonamide
CID 72141886
4-(3,5-Dimethylpyrazol-1-YL)-1-methanesulfonylpiperidine
CID 73439281
1-Ethyl-2,3,5-trimethylpyrazolium bis(trifluoromethylsulfonyl)imide
CID 134716401
1-Propyl-2,3,5-trimethylpyrazolium bis(trifluoromethylsulfonyl)imide
CID 134716428
1-Butyl-2,3,5-trimethylpyrazolium bis(trifluoromethylsulfonyl)amide
CID 134716444
1-[(1-Mesyl-4-piperidyl)methyl]-3,5-dimethylpyrazole
CID 71781244
1-(butylsulfonyl)-4-(2-(3,5-dimethyl-1H-pyrazol-1-yl)ethyl)piperazine
CID 71783868
3-(3,5-dimethylpyrazol-1-yl)-N,N-dimethylpropane-1-sulfonamide
CID 132372908
1-[(2R)-3-(dimethylsulfamoylamino)-2-methylpropyl]-3-methyl-5-(trifluoromethyl)pyrazole
CID 164637095
5-Methyl-1-propan-2-yl-3-(trifluoromethyl)pyrazole
CID 14770657
3-Methyl-1-propan-2-yl-5-(trifluoromethyl)pyrazole
CID 14770658

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-methylsulfonyl-4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]piperidine?
The IUPAC name of 2-methyl-1-methylsulfonyl-4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]piperidine (CID 122633595) is 2-methyl-1-methylsulfonyl-4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]piperidine.
What is the SMILES notation for 2-methyl-1-methylsulfonyl-4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]piperidine?
The canonical SMILES for 2-methyl-1-methylsulfonyl-4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]piperidine is Cc1cc(C(F)(F)F)nn1C1CCN(S(C)(=O)=O)C(C)C1.
What is the InChIKey of 2-methyl-1-methylsulfonyl-4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]piperidine?
The InChIKey is KQUCRNBXJAWMDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18F3N3O2S/c1-8-6-10(4-5-17(8)21(3,19)20)18-9(2)7-11(16-18)12(13,14)15/h7-8,10H,4-6H2,1-3H3.
What are the key properties of 2-methyl-1-methylsulfonyl-4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]piperidine?
2-methyl-1-methylsulfonyl-4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]piperidine has a molecular weight of 325.36 g/mol, XLogP of 2.20, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-methylsulfonyl-4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]piperidine is sourced from PubChem (CID 122633595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).