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

C14H22F3N3OS — CID 138654952

IUPAC2-methyl-1-methylsulfinyl-4-[5-propan-2-yl-3-(trifluoromethyl)pyrazol-1-yl]piperidine
SMILESCC(C)c1cc(C(F)(F)F)nn1C1CCN(S(C)=O)C(C)C1
InChIInChI=1S/C14H22F3N3OS/c1-9(2)12-8-13(14(15,16)17)18-20(12)11-5-6-19(22(4)21)10(3)7-11/h8-11H,5-7H2,1-4H3
InChIKeyODRFWFFBBRGXER-UHFFFAOYSA-N
MW337.41 g/mol
LogP3.34
Rot. Bonds3

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

2-methyl-1-methylsulfinyl-4-[5-propan-2-yl-3-(trifluoromethyl)pyrazol-1-yl]piperidine (PubChem CID 138654952) has the molecular formula C14H22F3N3OS and a molecular weight of 337.41 g/mol. Its IUPAC name is 2-methyl-1-methylsulfinyl-4-[5-propan-2-yl-3-(trifluoromethyl)pyrazol-1-yl]piperidine.

Molecular Properties

Compound Name2-methyl-1-methylsulfinyl-4-[5-propan-2-yl-3-(trifluoromethyl)pyrazol-1-yl]piperidine
PubChem CID138654952
Molecular FormulaC14H22F3N3OS
Molecular Weight337.41 g/mol
Exact Mass337.14
IUPAC Name2-methyl-1-methylsulfinyl-4-[5-propan-2-yl-3-(trifluoromethyl)pyrazol-1-yl]piperidine
SMILESCC(C)c1cc(C(F)(F)F)nn1C1CCN(S(C)=O)C(C)C1
InChIInChI=1S/C14H22F3N3OS/c1-9(2)12-8-13(14(15,16)17)18-20(12)11-5-6-19(22(4)21)10(3)7-11/h8-11H,5-7H2,1-4H3
InChIKeyODRFWFFBBRGXER-UHFFFAOYSA-N
XLogP3.34
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.41
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

N-(2-(5-cyclopropyl-3-(trifluoromethyl)-1H-pyrazol-1-yl)ethyl)methanesulfonamide
CID 71807775
4-(3,5-Dimethylpyrazol-1-YL)-1-methanesulfonylpiperidine
CID 73439281
US20240400579, Example 235B
CID 168907512
US20240400579, Example 235A
CID 168907701
1-[(1-Mesyl-4-piperidyl)methyl]-3,5-dimethylpyrazole
CID 71781244
N-cyclopentyl-N-((5-cyclopropyl-1-methyl-1H-pyrazol-3-yl)methyl)methanesulfonamide
CID 86266500
2-Cyclopropyl-5-((3,3,3-trifluoropropyl)sulfonyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine
CID 119103086
(3S)-3-(1-methylpyrazol-3-yl)-1-(3,3,3-trifluoropropylsulfonyl)piperidine
CID 164640428
Piperidine, 4-[3-methyl-1-(2,2,2-trifluoroethyl)-1H-pyrazol-5-yl]-
CID 11608470
1-Ethyl-3-propan-2-yl-5-(trifluoromethyl)pyrazole
CID 20664188
1-Ethyl-5-propan-2-yl-3-(trifluoromethyl)pyrazole
CID 20664190
4-[1-methyl-3-(trifluoromethyl)-1H-pyrazol-5-yl]piperidine
CID 22288395

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-methylsulfinyl-4-[5-propan-2-yl-3-(trifluoromethyl)pyrazol-1-yl]piperidine?
The IUPAC name of 2-methyl-1-methylsulfinyl-4-[5-propan-2-yl-3-(trifluoromethyl)pyrazol-1-yl]piperidine (CID 138654952) is 2-methyl-1-methylsulfinyl-4-[5-propan-2-yl-3-(trifluoromethyl)pyrazol-1-yl]piperidine.
What is the SMILES notation for 2-methyl-1-methylsulfinyl-4-[5-propan-2-yl-3-(trifluoromethyl)pyrazol-1-yl]piperidine?
The canonical SMILES for 2-methyl-1-methylsulfinyl-4-[5-propan-2-yl-3-(trifluoromethyl)pyrazol-1-yl]piperidine is CC(C)c1cc(C(F)(F)F)nn1C1CCN(S(C)=O)C(C)C1.
What is the InChIKey of 2-methyl-1-methylsulfinyl-4-[5-propan-2-yl-3-(trifluoromethyl)pyrazol-1-yl]piperidine?
The InChIKey is ODRFWFFBBRGXER-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22F3N3OS/c1-9(2)12-8-13(14(15,16)17)18-20(12)11-5-6-19(22(4)21)10(3)7-11/h8-11H,5-7H2,1-4H3.
What are the key properties of 2-methyl-1-methylsulfinyl-4-[5-propan-2-yl-3-(trifluoromethyl)pyrazol-1-yl]piperidine?
2-methyl-1-methylsulfinyl-4-[5-propan-2-yl-3-(trifluoromethyl)pyrazol-1-yl]piperidine has a molecular weight of 337.41 g/mol, XLogP of 3.34, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-methylsulfinyl-4-[5-propan-2-yl-3-(trifluoromethyl)pyrazol-1-yl]piperidine is sourced from PubChem (CID 138654952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).