4-[5-(4-fluorophenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenecarbothioamide

C17H11F4N3S — CID 71727433

IUPAC4-[5-(4-fluorophenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenecarbothioamide
SMILESNC(=S)c1ccc(-n2nc(C(F)(F)F)cc2-c2ccc(F)cc2)cc1
InChIInChI=1S/C17H11F4N3S/c18-12-5-1-10(2-6-12)14-9-15(17(19,20)21)23-24(14)13-7-3-11(4-8-13)16(22)25/h1-9H,(H2,22,25)
InChIKeyUWBPJLSLAOHMJB-UHFFFAOYSA-N
MW365.36 g/mol
LogP4.33
Rot. Bonds3

About 4-[5-(4-fluorophenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenecarbothioamide

4-[5-(4-fluorophenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenecarbothioamide (PubChem CID 71727433) has the molecular formula C17H11F4N3S and a molecular weight of 365.36 g/mol. Its IUPAC name is 4-[5-(4-fluorophenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenecarbothioamide.

Molecular Properties

Compound Name4-[5-(4-fluorophenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenecarbothioamide
PubChem CID71727433
Molecular FormulaC17H11F4N3S
Molecular Weight365.36 g/mol
Exact Mass365.06
IUPAC Name4-[5-(4-fluorophenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenecarbothioamide
SMILESNC(=S)c1ccc(-n2nc(C(F)(F)F)cc2-c2ccc(F)cc2)cc1
InChIInChI=1S/C17H11F4N3S/c18-12-5-1-10(2-6-12)14-9-15(17(19,20)21)23-24(14)13-7-3-11(4-8-13)16(22)25/h1-9H,(H2,22,25)
InChIKeyUWBPJLSLAOHMJB-UHFFFAOYSA-N
XLogP4.33
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.36
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Mavacoxib
CID 9843089
1,5-Diphenyl-3-methyl-1H-pyrazole
CID 5191592
4-[4-(4-fluorobenzyl)-3,5-dimethyl-1H-pyrazol-1-yl]-2-(trifluoromethyl)benzonitrile
CID 57401854
Desmethyl Celecoxib
CID 6426663
1,5-Diphenyl-3-trifluoromethyl-1H-pyrazole
CID 10424186
1,3,5-Triphenylpyrazole
CID 626614
4-Ethyl-3-methyl-1,5-diphenyl-1H-pyrazole
CID 5327637
1,3-Diphenyl-1H-pyrazole-5-carbonitrile
CID 542822
4-[2-(4-Fluoro-phenyl)-5-trifluoromethyl-2H-pyrazol-3-yl]-benzenesulfonamide
CID 9800270
4-(3-Difluoromethyl-5-phenyl-pyrazol-1-yl)-benzenesulfonamide
CID 9841276
4-[5-(4-Amino-phenyl)-3-trifluoromethyl-pyrazol-1-yl]-benzenesulfonamide
CID 10110427
4-[5-(2-Fluoro-phenyl)-3-trifluoromethyl-pyrazol-1-yl]-benzenesulfonamide
CID 10271396

Frequently Asked Questions

What is the IUPAC name of 4-[5-(4-fluorophenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenecarbothioamide?
The IUPAC name of 4-[5-(4-fluorophenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenecarbothioamide (CID 71727433) is 4-[5-(4-fluorophenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenecarbothioamide.
What is the SMILES notation for 4-[5-(4-fluorophenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenecarbothioamide?
The canonical SMILES for 4-[5-(4-fluorophenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenecarbothioamide is NC(=S)c1ccc(-n2nc(C(F)(F)F)cc2-c2ccc(F)cc2)cc1.
What is the InChIKey of 4-[5-(4-fluorophenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenecarbothioamide?
The InChIKey is UWBPJLSLAOHMJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11F4N3S/c18-12-5-1-10(2-6-12)14-9-15(17(19,20)21)23-24(14)13-7-3-11(4-8-13)16(22)25/h1-9H,(H2,22,25).
What are the key properties of 4-[5-(4-fluorophenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenecarbothioamide?
4-[5-(4-fluorophenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenecarbothioamide has a molecular weight of 365.36 g/mol, XLogP of 4.33, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(4-fluorophenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenecarbothioamide is sourced from PubChem (CID 71727433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).