2-methylsulfanyl-1-[3-[3-(trifluoromethyl)-1H-pyrazol-5-yl]piperidin-1-yl]ethanone

C12H16F3N3OS — CID 71926900

IUPAC2-methylsulfanyl-1-[3-[3-(trifluoromethyl)-1H-pyrazol-5-yl]piperidin-1-yl]ethanone
SMILESCSCC(=O)N1CCCC(c2cc(C(F)(F)F)n[nH]2)C1
InChIInChI=1S/C12H16F3N3OS/c1-20-7-11(19)18-4-2-3-8(6-18)9-5-10(17-16-9)12(13,14)15/h5,8H,2-4,6-7H2,1H3,(H,16,17)
InChIKeyIZOUUNAZRFPUOP-UHFFFAOYSA-N
MW307.34 g/mol
LogP2.50
Rot. Bonds3

About 2-methylsulfanyl-1-[3-[3-(trifluoromethyl)-1H-pyrazol-5-yl]piperidin-1-yl]ethanone

2-methylsulfanyl-1-[3-[3-(trifluoromethyl)-1H-pyrazol-5-yl]piperidin-1-yl]ethanone (PubChem CID 71926900) has the molecular formula C12H16F3N3OS and a molecular weight of 307.34 g/mol. Its IUPAC name is 2-methylsulfanyl-1-[3-[3-(trifluoromethyl)-1H-pyrazol-5-yl]piperidin-1-yl]ethanone.

Molecular Properties

Compound Name2-methylsulfanyl-1-[3-[3-(trifluoromethyl)-1H-pyrazol-5-yl]piperidin-1-yl]ethanone
PubChem CID71926900
Molecular FormulaC12H16F3N3OS
Molecular Weight307.34 g/mol
Exact Mass307.10
IUPAC Name2-methylsulfanyl-1-[3-[3-(trifluoromethyl)-1H-pyrazol-5-yl]piperidin-1-yl]ethanone
SMILESCSCC(=O)N1CCCC(c2cc(C(F)(F)F)n[nH]2)C1
InChIInChI=1S/C12H16F3N3OS/c1-20-7-11(19)18-4-2-3-8(6-18)9-5-10(17-16-9)12(13,14)15/h5,8H,2-4,6-7H2,1H3,(H,16,17)
InChIKeyIZOUUNAZRFPUOP-UHFFFAOYSA-N
XLogP2.50
TPSA48.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.34
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-methylsulfanyl-1-[3-[3-(trifluoromethyl)-1H-pyrazol-5-yl]piperidin-1-yl]ethanone?
The IUPAC name of 2-methylsulfanyl-1-[3-[3-(trifluoromethyl)-1H-pyrazol-5-yl]piperidin-1-yl]ethanone (CID 71926900) is 2-methylsulfanyl-1-[3-[3-(trifluoromethyl)-1H-pyrazol-5-yl]piperidin-1-yl]ethanone.
What is the SMILES notation for 2-methylsulfanyl-1-[3-[3-(trifluoromethyl)-1H-pyrazol-5-yl]piperidin-1-yl]ethanone?
The canonical SMILES for 2-methylsulfanyl-1-[3-[3-(trifluoromethyl)-1H-pyrazol-5-yl]piperidin-1-yl]ethanone is CSCC(=O)N1CCCC(c2cc(C(F)(F)F)n[nH]2)C1.
What is the InChIKey of 2-methylsulfanyl-1-[3-[3-(trifluoromethyl)-1H-pyrazol-5-yl]piperidin-1-yl]ethanone?
The InChIKey is IZOUUNAZRFPUOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F3N3OS/c1-20-7-11(19)18-4-2-3-8(6-18)9-5-10(17-16-9)12(13,14)15/h5,8H,2-4,6-7H2,1H3,(H,16,17).
What are the key properties of 2-methylsulfanyl-1-[3-[3-(trifluoromethyl)-1H-pyrazol-5-yl]piperidin-1-yl]ethanone?
2-methylsulfanyl-1-[3-[3-(trifluoromethyl)-1H-pyrazol-5-yl]piperidin-1-yl]ethanone has a molecular weight of 307.34 g/mol, XLogP of 2.50, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylsulfanyl-1-[3-[3-(trifluoromethyl)-1H-pyrazol-5-yl]piperidin-1-yl]ethanone is sourced from PubChem (CID 71926900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).