5-tert-butyl-2-(2,4-difluorophenyl)-1H-pyrazole-3-thione

C13H14F2N2S — CID 62410398

IUPAC5-tert-butyl-2-(2,4-difluorophenyl)-1H-pyrazole-3-thione
SMILESCC(C)(C)c1cc(=S)n(-c2ccc(F)cc2F)[nH]1
InChIInChI=1S/C13H14F2N2S/c1-13(2,3)11-7-12(18)17(16-11)10-5-4-8(14)6-9(10)15/h4-7,16H,1-3H3
InChIKeyXDAWIERTHHWBCO-UHFFFAOYSA-N
MW268.33 g/mol
LogP4.11
Rot. Bonds1

About 5-tert-butyl-2-(2,4-difluorophenyl)-1H-pyrazole-3-thione

5-tert-butyl-2-(2,4-difluorophenyl)-1H-pyrazole-3-thione (PubChem CID 62410398) has the molecular formula C13H14F2N2S and a molecular weight of 268.33 g/mol. Its IUPAC name is 5-tert-butyl-2-(2,4-difluorophenyl)-1H-pyrazole-3-thione.

Molecular Properties

Compound Name5-tert-butyl-2-(2,4-difluorophenyl)-1H-pyrazole-3-thione
PubChem CID62410398
Molecular FormulaC13H14F2N2S
Molecular Weight268.33 g/mol
Exact Mass268.08
IUPAC Name5-tert-butyl-2-(2,4-difluorophenyl)-1H-pyrazole-3-thione
SMILESCC(C)(C)c1cc(=S)n(-c2ccc(F)cc2F)[nH]1
InChIInChI=1S/C13H14F2N2S/c1-13(2,3)11-7-12(18)17(16-11)10-5-4-8(14)6-9(10)15/h4-7,16H,1-3H3
InChIKeyXDAWIERTHHWBCO-UHFFFAOYSA-N
XLogP4.11
TPSA20.72 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.33
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 5-tert-butyl-2-(2,4-difluorophenyl)-1H-pyrazole-3-thione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-2-(2,4-difluorophenyl)-1H-pyrazole-3-thione?
The IUPAC name of 5-tert-butyl-2-(2,4-difluorophenyl)-1H-pyrazole-3-thione (CID 62410398) is 5-tert-butyl-2-(2,4-difluorophenyl)-1H-pyrazole-3-thione.
What is the SMILES notation for 5-tert-butyl-2-(2,4-difluorophenyl)-1H-pyrazole-3-thione?
The canonical SMILES for 5-tert-butyl-2-(2,4-difluorophenyl)-1H-pyrazole-3-thione is CC(C)(C)c1cc(=S)n(-c2ccc(F)cc2F)[nH]1.
What is the InChIKey of 5-tert-butyl-2-(2,4-difluorophenyl)-1H-pyrazole-3-thione?
The InChIKey is XDAWIERTHHWBCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F2N2S/c1-13(2,3)11-7-12(18)17(16-11)10-5-4-8(14)6-9(10)15/h4-7,16H,1-3H3.
What are the key properties of 5-tert-butyl-2-(2,4-difluorophenyl)-1H-pyrazole-3-thione?
5-tert-butyl-2-(2,4-difluorophenyl)-1H-pyrazole-3-thione has a molecular weight of 268.33 g/mol, XLogP of 4.11, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-2-(2,4-difluorophenyl)-1H-pyrazole-3-thione is sourced from PubChem (CID 62410398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).