5-(phenylsulfanylmethyl)-3-(trifluoromethyl)-1H-pyrazole

C11H9F3N2S — CID 11032559

IUPAC5-(phenylsulfanylmethyl)-3-(trifluoromethyl)-1H-pyrazole
SMILESFC(F)(F)c1cc(CSc2ccccc2)[nH]n1
InChIInChI=1S/C11H9F3N2S/c12-11(13,14)10-6-8(15-16-10)7-17-9-4-2-1-3-5-9/h1-6H,7H2,(H,15,16)
InChIKeyILZSVRDSIWBZKC-UHFFFAOYSA-N
MW258.27 g/mol
LogP3.72
Rot. Bonds3

About 5-(phenylsulfanylmethyl)-3-(trifluoromethyl)-1H-pyrazole

5-(phenylsulfanylmethyl)-3-(trifluoromethyl)-1H-pyrazole (PubChem CID 11032559) has the molecular formula C11H9F3N2S and a molecular weight of 258.27 g/mol. Its IUPAC name is 5-(phenylsulfanylmethyl)-3-(trifluoromethyl)-1H-pyrazole.

Molecular Properties

Compound Name5-(phenylsulfanylmethyl)-3-(trifluoromethyl)-1H-pyrazole
PubChem CID11032559
Molecular FormulaC11H9F3N2S
Molecular Weight258.27 g/mol
Exact Mass258.04
IUPAC Name5-(phenylsulfanylmethyl)-3-(trifluoromethyl)-1H-pyrazole
SMILESFC(F)(F)c1cc(CSc2ccccc2)[nH]n1
InChIInChI=1S/C11H9F3N2S/c12-11(13,14)10-6-8(15-16-10)7-17-9-4-2-1-3-5-9/h1-6H,7H2,(H,15,16)
InChIKeyILZSVRDSIWBZKC-UHFFFAOYSA-N
XLogP3.72
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.27
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-(phenylsulfanylmethyl)-3-(trifluoromethyl)-1H-pyrazole?
The IUPAC name of 5-(phenylsulfanylmethyl)-3-(trifluoromethyl)-1H-pyrazole (CID 11032559) is 5-(phenylsulfanylmethyl)-3-(trifluoromethyl)-1H-pyrazole.
What is the SMILES notation for 5-(phenylsulfanylmethyl)-3-(trifluoromethyl)-1H-pyrazole?
The canonical SMILES for 5-(phenylsulfanylmethyl)-3-(trifluoromethyl)-1H-pyrazole is FC(F)(F)c1cc(CSc2ccccc2)[nH]n1.
What is the InChIKey of 5-(phenylsulfanylmethyl)-3-(trifluoromethyl)-1H-pyrazole?
The InChIKey is ILZSVRDSIWBZKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9F3N2S/c12-11(13,14)10-6-8(15-16-10)7-17-9-4-2-1-3-5-9/h1-6H,7H2,(H,15,16).
What are the key properties of 5-(phenylsulfanylmethyl)-3-(trifluoromethyl)-1H-pyrazole?
5-(phenylsulfanylmethyl)-3-(trifluoromethyl)-1H-pyrazole has a molecular weight of 258.27 g/mol, XLogP of 3.72, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(phenylsulfanylmethyl)-3-(trifluoromethyl)-1H-pyrazole is sourced from PubChem (CID 11032559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).