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

C24H19ClF3N3O2S2 — CID 169235169

IUPACmethyl 5-(4-chlorophenyl)-4-phenyl-N-[3-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydropyrazole-2-carboximidothioate
SMILESCSC(=NS(=O)(=O)c1cccc(C(F)(F)F)c1)N1CC(c2ccccc2)C(c2ccc(Cl)cc2)=N1
InChIInChI=1S/C24H19ClF3N3O2S2/c1-34-23(30-35(32,33)20-9-5-8-18(14-20)24(26,27)28)31-15-21(16-6-3-2-4-7-16)22(29-31)17-10-12-19(25)13-11-17/h2-14,21H,15H2,1H3
InChIKeyFKRXQRVEVYDLGE-UHFFFAOYSA-N
MW538.02 g/mol
LogP6.27
Rot. Bonds4

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

methyl 5-(4-chlorophenyl)-4-phenyl-N-[3-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydropyrazole-2-carboximidothioate (PubChem CID 169235169) has the molecular formula C24H19ClF3N3O2S2 and a molecular weight of 538.02 g/mol. Its IUPAC name is methyl 5-(4-chlorophenyl)-4-phenyl-N-[3-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydropyrazole-2-carboximidothioate.

Molecular Properties

Compound Namemethyl 5-(4-chlorophenyl)-4-phenyl-N-[3-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydropyrazole-2-carboximidothioate
PubChem CID169235169
Molecular FormulaC24H19ClF3N3O2S2
Molecular Weight538.02 g/mol
Exact Mass537.06
IUPAC Namemethyl 5-(4-chlorophenyl)-4-phenyl-N-[3-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydropyrazole-2-carboximidothioate
SMILESCSC(=NS(=O)(=O)c1cccc(C(F)(F)F)c1)N1CC(c2ccccc2)C(c2ccc(Cl)cc2)=N1
InChIInChI=1S/C24H19ClF3N3O2S2/c1-34-23(30-35(32,33)20-9-5-8-18(14-20)24(26,27)28)31-15-21(16-6-3-2-4-7-16)22(29-31)17-10-12-19(25)13-11-17/h2-14,21H,15H2,1H3
InChIKeyFKRXQRVEVYDLGE-UHFFFAOYSA-N
XLogP6.27
TPSA62.10 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.02
LogP ≤ 56.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze methyl 5-(4-chlorophenyl)-4-phenyl-N-[3-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydropyrazole-2-carboximidothioate with MolForge

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Related Compounds

5-(4-chlorophenyl)-N'-methyl-4-phenyl-N-[3-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydropyrazole-2-carboximidamide
CID 11409827
(2-amino-2-oxoethyl) (2Z)-5-(4-chlorophenyl)-4-phenyl-N-[4-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydropyrazole-2-carboximidothioate
CID 175679553
CID 166135599
CID 166135599
methyl (2Z)-5-(4-chlorophenyl)-4-phenyl-N-piperidin-1-ylsulfonyl-3,4-dihydropyrazole-2-carboximidothioate
CID 87676091
5-(4-chlorophenyl)-N'-(4-chlorophenyl)sulfonyl-4-phenyl-3,4-dihydropyrazole-2-carboximidamide
CID 11225246
(NZ)-4-chloro-N-[1-[5-(4-chlorophenyl)-4-phenyl-3,4-dihydropyrazol-2-yl]propylidene]benzenesulfonamide
CID 58298409
methyl N'-[(Z)-C-[6-(4-chlorophenyl)-5-phenyl-4,5-dihydro-3H-pyridazin-2-yl]-N-[4-(trifluoromethyl)phenyl]sulfonylcarbonimidoyl]carbamimidothioate
CID 169188923
methyl N'-[C-[6-(4-chlorophenyl)-5-phenyl-4,5-dihydro-3H-pyridazin-2-yl]-N-[4-(trifluoromethyl)phenyl]sulfonylcarbonimidoyl]carbamimidothioate
CID 174115309
methyl 5-(4-chlorophenyl)-N-[(2-ethylphenyl)sulfamoyl]-4-phenyl-3,4-dihydropyrazole-2-carboximidothioate
CID 69061759
4-chloro-N-[[5-(4-chlorophenyl)-4-phenyl-3,4-dihydropyrazol-2-yl]-(2,4,6-trimethylphenyl)methylidene]benzenesulfonamide
CID 66791389
5-(4-chlorophenyl)-N'-(4-methylphenyl)sulfonyl-4-phenyl-3,4-dihydropyrazole-2-carboximidamide
CID 23231127
(4S)-5-(4-chlorophenyl)-N'-(4-chlorophenyl)sulfonyl-N-dimethylarsanyl-4-phenyl-3,4-dihydropyrazole-2-carboximidamide
CID 173186579

Frequently Asked Questions

What is the IUPAC name of methyl 5-(4-chlorophenyl)-4-phenyl-N-[3-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydropyrazole-2-carboximidothioate?
The IUPAC name of methyl 5-(4-chlorophenyl)-4-phenyl-N-[3-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydropyrazole-2-carboximidothioate (CID 169235169) is methyl 5-(4-chlorophenyl)-4-phenyl-N-[3-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydropyrazole-2-carboximidothioate.
What is the SMILES notation for methyl 5-(4-chlorophenyl)-4-phenyl-N-[3-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydropyrazole-2-carboximidothioate?
The canonical SMILES for methyl 5-(4-chlorophenyl)-4-phenyl-N-[3-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydropyrazole-2-carboximidothioate is CSC(=NS(=O)(=O)c1cccc(C(F)(F)F)c1)N1CC(c2ccccc2)C(c2ccc(Cl)cc2)=N1.
What is the InChIKey of methyl 5-(4-chlorophenyl)-4-phenyl-N-[3-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydropyrazole-2-carboximidothioate?
The InChIKey is FKRXQRVEVYDLGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19ClF3N3O2S2/c1-34-23(30-35(32,33)20-9-5-8-18(14-20)24(26,27)28)31-15-21(16-6-3-2-4-7-16)22(29-31)17-10-12-19(25)13-11-17/h2-14,21H,15H2,1H3.
What are the key properties of methyl 5-(4-chlorophenyl)-4-phenyl-N-[3-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydropyrazole-2-carboximidothioate?
methyl 5-(4-chlorophenyl)-4-phenyl-N-[3-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydropyrazole-2-carboximidothioate has a molecular weight of 538.02 g/mol, XLogP of 6.27, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(4-chlorophenyl)-4-phenyl-N-[3-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydropyrazole-2-carboximidothioate is sourced from PubChem (CID 169235169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).