3-[[1-methyl-5-(trifluoromethyl)pyrazol-4-yl]methylsulfanyl]-1-piperidin-1-ylpropan-1-one

C14H20F3N3OS — CID 75519178

IUPAC3-[[1-methyl-5-(trifluoromethyl)pyrazol-4-yl]methylsulfanyl]-1-piperidin-1-ylpropan-1-one
SMILESCn1ncc(CSCCC(=O)N2CCCCC2)c1C(F)(F)F
InChIInChI=1S/C14H20F3N3OS/c1-19-13(14(15,16)17)11(9-18-19)10-22-8-5-12(21)20-6-3-2-4-7-20/h9H,2-8,10H2,1H3
InChIKeyYTZMCIULAFMYIH-UHFFFAOYSA-N
MW335.40 g/mol
LogP3.07
Rot. Bonds5

About 3-[[1-methyl-5-(trifluoromethyl)pyrazol-4-yl]methylsulfanyl]-1-piperidin-1-ylpropan-1-one

3-[[1-methyl-5-(trifluoromethyl)pyrazol-4-yl]methylsulfanyl]-1-piperidin-1-ylpropan-1-one (PubChem CID 75519178) has the molecular formula C14H20F3N3OS and a molecular weight of 335.40 g/mol. Its IUPAC name is 3-[[1-methyl-5-(trifluoromethyl)pyrazol-4-yl]methylsulfanyl]-1-piperidin-1-ylpropan-1-one.

Molecular Properties

Compound Name3-[[1-methyl-5-(trifluoromethyl)pyrazol-4-yl]methylsulfanyl]-1-piperidin-1-ylpropan-1-one
PubChem CID75519178
Molecular FormulaC14H20F3N3OS
Molecular Weight335.40 g/mol
Exact Mass335.13
IUPAC Name3-[[1-methyl-5-(trifluoromethyl)pyrazol-4-yl]methylsulfanyl]-1-piperidin-1-ylpropan-1-one
SMILESCn1ncc(CSCCC(=O)N2CCCCC2)c1C(F)(F)F
InChIInChI=1S/C14H20F3N3OS/c1-19-13(14(15,16)17)11(9-18-19)10-22-8-5-12(21)20-6-3-2-4-7-20/h9H,2-8,10H2,1H3
InChIKeyYTZMCIULAFMYIH-UHFFFAOYSA-N
XLogP3.07
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.40
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[[1-methyl-5-(trifluoromethyl)pyrazol-4-yl]methylsulfanyl]-1-piperidin-1-ylpropan-1-one?
The IUPAC name of 3-[[1-methyl-5-(trifluoromethyl)pyrazol-4-yl]methylsulfanyl]-1-piperidin-1-ylpropan-1-one (CID 75519178) is 3-[[1-methyl-5-(trifluoromethyl)pyrazol-4-yl]methylsulfanyl]-1-piperidin-1-ylpropan-1-one.
What is the SMILES notation for 3-[[1-methyl-5-(trifluoromethyl)pyrazol-4-yl]methylsulfanyl]-1-piperidin-1-ylpropan-1-one?
The canonical SMILES for 3-[[1-methyl-5-(trifluoromethyl)pyrazol-4-yl]methylsulfanyl]-1-piperidin-1-ylpropan-1-one is Cn1ncc(CSCCC(=O)N2CCCCC2)c1C(F)(F)F.
What is the InChIKey of 3-[[1-methyl-5-(trifluoromethyl)pyrazol-4-yl]methylsulfanyl]-1-piperidin-1-ylpropan-1-one?
The InChIKey is YTZMCIULAFMYIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20F3N3OS/c1-19-13(14(15,16)17)11(9-18-19)10-22-8-5-12(21)20-6-3-2-4-7-20/h9H,2-8,10H2,1H3.
What are the key properties of 3-[[1-methyl-5-(trifluoromethyl)pyrazol-4-yl]methylsulfanyl]-1-piperidin-1-ylpropan-1-one?
3-[[1-methyl-5-(trifluoromethyl)pyrazol-4-yl]methylsulfanyl]-1-piperidin-1-ylpropan-1-one has a molecular weight of 335.40 g/mol, XLogP of 3.07, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-methyl-5-(trifluoromethyl)pyrazol-4-yl]methylsulfanyl]-1-piperidin-1-ylpropan-1-one is sourced from PubChem (CID 75519178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).