2-(4-bromophenyl)-5-(trifluoromethyl)-1H-pyrazole-3-thione

C10H6BrF3N2S — CID 55070859

IUPAC2-(4-bromophenyl)-5-(trifluoromethyl)-1H-pyrazole-3-thione
SMILESFC(F)(F)c1cc(=S)n(-c2ccc(Br)cc2)[nH]1
InChIInChI=1S/C10H6BrF3N2S/c11-6-1-3-7(4-2-6)16-9(17)5-8(15-16)10(12,13)14/h1-5,15H
InChIKeyKZVVYAWGEWBSFN-UHFFFAOYSA-N
MW323.14 g/mol
LogP4.32
Rot. Bonds1

About 2-(4-bromophenyl)-5-(trifluoromethyl)-1H-pyrazole-3-thione

2-(4-bromophenyl)-5-(trifluoromethyl)-1H-pyrazole-3-thione (PubChem CID 55070859) has the molecular formula C10H6BrF3N2S and a molecular weight of 323.14 g/mol. Its IUPAC name is 2-(4-bromophenyl)-5-(trifluoromethyl)-1H-pyrazole-3-thione.

Molecular Properties

Compound Name2-(4-bromophenyl)-5-(trifluoromethyl)-1H-pyrazole-3-thione
PubChem CID55070859
Molecular FormulaC10H6BrF3N2S
Molecular Weight323.14 g/mol
Exact Mass321.94
IUPAC Name2-(4-bromophenyl)-5-(trifluoromethyl)-1H-pyrazole-3-thione
SMILESFC(F)(F)c1cc(=S)n(-c2ccc(Br)cc2)[nH]1
InChIInChI=1S/C10H6BrF3N2S/c11-6-1-3-7(4-2-6)16-9(17)5-8(15-16)10(12,13)14/h1-5,15H
InChIKeyKZVVYAWGEWBSFN-UHFFFAOYSA-N
XLogP4.32
TPSA20.72 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.14
LogP ≤ 54.32
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-(4-bromophenyl)-5-(trifluoromethyl)-1H-pyrazole-3-thione?
The IUPAC name of 2-(4-bromophenyl)-5-(trifluoromethyl)-1H-pyrazole-3-thione (CID 55070859) is 2-(4-bromophenyl)-5-(trifluoromethyl)-1H-pyrazole-3-thione.
What is the SMILES notation for 2-(4-bromophenyl)-5-(trifluoromethyl)-1H-pyrazole-3-thione?
The canonical SMILES for 2-(4-bromophenyl)-5-(trifluoromethyl)-1H-pyrazole-3-thione is FC(F)(F)c1cc(=S)n(-c2ccc(Br)cc2)[nH]1.
What is the InChIKey of 2-(4-bromophenyl)-5-(trifluoromethyl)-1H-pyrazole-3-thione?
The InChIKey is KZVVYAWGEWBSFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6BrF3N2S/c11-6-1-3-7(4-2-6)16-9(17)5-8(15-16)10(12,13)14/h1-5,15H.
What are the key properties of 2-(4-bromophenyl)-5-(trifluoromethyl)-1H-pyrazole-3-thione?
2-(4-bromophenyl)-5-(trifluoromethyl)-1H-pyrazole-3-thione has a molecular weight of 323.14 g/mol, XLogP of 4.32, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromophenyl)-5-(trifluoromethyl)-1H-pyrazole-3-thione is sourced from PubChem (CID 55070859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).