5-(4-chlorophenyl)-4-phenyl-N-[4-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydropyrazole-2-carbothioamide

C23H17ClF3N3O2S2 — CID 166135583

IUPAC5-(4-chlorophenyl)-4-phenyl-N-[4-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydropyrazole-2-carbothioamide
SMILESO=S(=O)(NC(=S)N1CC(c2ccccc2)C(c2ccc(Cl)cc2)=N1)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C23H17ClF3N3O2S2/c24-18-10-6-16(7-11-18)21-20(15-4-2-1-3-5-15)14-30(28-21)22(33)29-34(31,32)19-12-8-17(9-13-19)23(25,26)27/h1-13,20H,14H2,(H,29,33)
InChIKeyDUGCLCQRMDNKKK-UHFFFAOYSA-N
MW523.99 g/mol
LogP5.43
Rot. Bonds4

About 5-(4-chlorophenyl)-4-phenyl-N-[4-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydropyrazole-2-carbothioamide

5-(4-chlorophenyl)-4-phenyl-N-[4-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydropyrazole-2-carbothioamide (PubChem CID 166135583) has the molecular formula C23H17ClF3N3O2S2 and a molecular weight of 523.99 g/mol. Its IUPAC name is 5-(4-chlorophenyl)-4-phenyl-N-[4-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydropyrazole-2-carbothioamide.

Molecular Properties

Compound Name5-(4-chlorophenyl)-4-phenyl-N-[4-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydropyrazole-2-carbothioamide
PubChem CID166135583
Molecular FormulaC23H17ClF3N3O2S2
Molecular Weight523.99 g/mol
Exact Mass523.04
IUPAC Name5-(4-chlorophenyl)-4-phenyl-N-[4-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydropyrazole-2-carbothioamide
SMILESO=S(=O)(NC(=S)N1CC(c2ccccc2)C(c2ccc(Cl)cc2)=N1)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C23H17ClF3N3O2S2/c24-18-10-6-16(7-11-18)21-20(15-4-2-1-3-5-15)14-30(28-21)22(33)29-34(31,32)19-12-8-17(9-13-19)23(25,26)27/h1-13,20H,14H2,(H,29,33)
InChIKeyDUGCLCQRMDNKKK-UHFFFAOYSA-N
XLogP5.43
TPSA61.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.99
LogP ≤ 55.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Ibipinabant
CID 9826744
Slv319
CID 11179267
(4S)-5-(4-chlorophenyl)-N'-methyl-4-phenyl-N-[4-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydropyrazole-2-carboximidamide
CID 11179949
5-(4-chlorophenyl)-4-phenyl-N'-(2,4,6-trimethylphenyl)sulfonyl-3,4-dihydropyrazole-2-carboximidamide
CID 11306174
N-[1-[3-(4-Chloro-phenyl)-4-phenyl-4,5-dihydro-pyrazol-1-yl]-1-methylamino-meth-(E)-ylidene]-4-trifluoromethyl-benzenesulfonamide
CID 11329858
5-(4-chlorophenyl)-N'-(4-chlorophenyl)sulfonyl-4-phenyl-3,4-dihydropyrazole-2-carboximidamide
CID 11641397
5-(4-chlorophenyl)-N'-(4-fluorophenyl)sulfonyl-4-phenyl-3,4-dihydropyrazole-2-carboximidamide
CID 18407247
N-[1-[3-(4-Chloro-phenyl)-4-phenyl-4,5-dihydro-pyrazol-1-yl]-1-methylsulfanyl-meth-(Z)-ylidene]-4-trifluoromethyl-benzenesulfonamide
CID 23328304
Monlunabant
CID 156861524
5-(4-chlorophenyl)-N'-methyl-4-phenyl-N-[3-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydropyrazole-2-carboximidamide
CID 11409827
5-(4-chlorophenyl)-N'-methyl-4-phenyl-N-(2,4,6-trimethylphenyl)sulfonyl-3,4-dihydropyrazole-2-carboximidamide
CID 11454736
(4S)-5-(4-chlorophenyl)-N'-(4-cyanophenyl)sulfonyl-4-phenyl-3,4-dihydropyrazole-2-carboximidamide
CID 25107505

Frequently Asked Questions

What is the IUPAC name of 5-(4-chlorophenyl)-4-phenyl-N-[4-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydropyrazole-2-carbothioamide?
The IUPAC name of 5-(4-chlorophenyl)-4-phenyl-N-[4-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydropyrazole-2-carbothioamide (CID 166135583) is 5-(4-chlorophenyl)-4-phenyl-N-[4-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydropyrazole-2-carbothioamide.
What is the SMILES notation for 5-(4-chlorophenyl)-4-phenyl-N-[4-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydropyrazole-2-carbothioamide?
The canonical SMILES for 5-(4-chlorophenyl)-4-phenyl-N-[4-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydropyrazole-2-carbothioamide is O=S(=O)(NC(=S)N1CC(c2ccccc2)C(c2ccc(Cl)cc2)=N1)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 5-(4-chlorophenyl)-4-phenyl-N-[4-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydropyrazole-2-carbothioamide?
The InChIKey is DUGCLCQRMDNKKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17ClF3N3O2S2/c24-18-10-6-16(7-11-18)21-20(15-4-2-1-3-5-15)14-30(28-21)22(33)29-34(31,32)19-12-8-17(9-13-19)23(25,26)27/h1-13,20H,14H2,(H,29,33).
What are the key properties of 5-(4-chlorophenyl)-4-phenyl-N-[4-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydropyrazole-2-carbothioamide?
5-(4-chlorophenyl)-4-phenyl-N-[4-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydropyrazole-2-carbothioamide has a molecular weight of 523.99 g/mol, XLogP of 5.43, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-chlorophenyl)-4-phenyl-N-[4-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydropyrazole-2-carbothioamide is sourced from PubChem (CID 166135583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).