2-benzyl-5-(trifluoromethyl)-1H-pyrazole-3-thione

C11H9F3N2S — CID 62409456

IUPAC2-benzyl-5-(trifluoromethyl)-1H-pyrazole-3-thione
SMILESFC(F)(F)c1cc(=S)n(Cc2ccccc2)[nH]1
InChIInChI=1S/C11H9F3N2S/c12-11(13,14)9-6-10(17)16(15-9)7-8-4-2-1-3-5-8/h1-6,15H,7H2
InChIKeyXQMUPTQWZCIZNS-UHFFFAOYSA-N
MW258.27 g/mol
LogP3.61
Rot. Bonds2

About 2-benzyl-5-(trifluoromethyl)-1H-pyrazole-3-thione

2-benzyl-5-(trifluoromethyl)-1H-pyrazole-3-thione (PubChem CID 62409456) has the molecular formula C11H9F3N2S and a molecular weight of 258.27 g/mol. Its IUPAC name is 2-benzyl-5-(trifluoromethyl)-1H-pyrazole-3-thione.

Molecular Properties

Compound Name2-benzyl-5-(trifluoromethyl)-1H-pyrazole-3-thione
PubChem CID62409456
Molecular FormulaC11H9F3N2S
Molecular Weight258.27 g/mol
Exact Mass258.04
IUPAC Name2-benzyl-5-(trifluoromethyl)-1H-pyrazole-3-thione
SMILESFC(F)(F)c1cc(=S)n(Cc2ccccc2)[nH]1
InChIInChI=1S/C11H9F3N2S/c12-11(13,14)9-6-10(17)16(15-9)7-8-4-2-1-3-5-8/h1-6,15H,7H2
InChIKeyXQMUPTQWZCIZNS-UHFFFAOYSA-N
XLogP3.61
TPSA20.72 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.27
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-benzyl-5-(trifluoromethyl)-1H-pyrazole-3-thione?
The IUPAC name of 2-benzyl-5-(trifluoromethyl)-1H-pyrazole-3-thione (CID 62409456) is 2-benzyl-5-(trifluoromethyl)-1H-pyrazole-3-thione.
What is the SMILES notation for 2-benzyl-5-(trifluoromethyl)-1H-pyrazole-3-thione?
The canonical SMILES for 2-benzyl-5-(trifluoromethyl)-1H-pyrazole-3-thione is FC(F)(F)c1cc(=S)n(Cc2ccccc2)[nH]1.
What is the InChIKey of 2-benzyl-5-(trifluoromethyl)-1H-pyrazole-3-thione?
The InChIKey is XQMUPTQWZCIZNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9F3N2S/c12-11(13,14)9-6-10(17)16(15-9)7-8-4-2-1-3-5-8/h1-6,15H,7H2.
What are the key properties of 2-benzyl-5-(trifluoromethyl)-1H-pyrazole-3-thione?
2-benzyl-5-(trifluoromethyl)-1H-pyrazole-3-thione has a molecular weight of 258.27 g/mol, XLogP of 3.61, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-5-(trifluoromethyl)-1H-pyrazole-3-thione is sourced from PubChem (CID 62409456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).