4-benzylsulfanyl-1-(2,2,2-trifluoroethyl)pyrazole

C12H11F3N2S — CID 164931891

IUPAC4-benzylsulfanyl-1-(2,2,2-trifluoroethyl)pyrazole
SMILESFC(F)(F)Cn1cc(SCc2ccccc2)cn1
InChIInChI=1S/C12H11F3N2S/c13-12(14,15)9-17-7-11(6-16-17)18-8-10-4-2-1-3-5-10/h1-7H,8-9H2
InChIKeyPEASTJORIBLLAQ-UHFFFAOYSA-N
MW272.30 g/mol
LogP3.74
Rot. Bonds4

About 4-benzylsulfanyl-1-(2,2,2-trifluoroethyl)pyrazole

4-benzylsulfanyl-1-(2,2,2-trifluoroethyl)pyrazole (PubChem CID 164931891) has the molecular formula C12H11F3N2S and a molecular weight of 272.30 g/mol. Its IUPAC name is 4-benzylsulfanyl-1-(2,2,2-trifluoroethyl)pyrazole.

Molecular Properties

Compound Name4-benzylsulfanyl-1-(2,2,2-trifluoroethyl)pyrazole
PubChem CID164931891
Molecular FormulaC12H11F3N2S
Molecular Weight272.30 g/mol
Exact Mass272.06
IUPAC Name4-benzylsulfanyl-1-(2,2,2-trifluoroethyl)pyrazole
SMILESFC(F)(F)Cn1cc(SCc2ccccc2)cn1
InChIInChI=1S/C12H11F3N2S/c13-12(14,15)9-17-7-11(6-16-17)18-8-10-4-2-1-3-5-10/h1-7H,8-9H2
InChIKeyPEASTJORIBLLAQ-UHFFFAOYSA-N
XLogP3.74
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.30
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-benzylsulfanyl-1-(2,2,2-trifluoroethyl)pyrazole?
The IUPAC name of 4-benzylsulfanyl-1-(2,2,2-trifluoroethyl)pyrazole (CID 164931891) is 4-benzylsulfanyl-1-(2,2,2-trifluoroethyl)pyrazole.
What is the SMILES notation for 4-benzylsulfanyl-1-(2,2,2-trifluoroethyl)pyrazole?
The canonical SMILES for 4-benzylsulfanyl-1-(2,2,2-trifluoroethyl)pyrazole is FC(F)(F)Cn1cc(SCc2ccccc2)cn1.
What is the InChIKey of 4-benzylsulfanyl-1-(2,2,2-trifluoroethyl)pyrazole?
The InChIKey is PEASTJORIBLLAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F3N2S/c13-12(14,15)9-17-7-11(6-16-17)18-8-10-4-2-1-3-5-10/h1-7H,8-9H2.
What are the key properties of 4-benzylsulfanyl-1-(2,2,2-trifluoroethyl)pyrazole?
4-benzylsulfanyl-1-(2,2,2-trifluoroethyl)pyrazole has a molecular weight of 272.30 g/mol, XLogP of 3.74, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzylsulfanyl-1-(2,2,2-trifluoroethyl)pyrazole is sourced from PubChem (CID 164931891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).