5-(4-chlorophenyl)-N-(4-methylphenyl)sulfonyl-4-phenyl-3,4-dihydropyrazole-2-carboximidoyl chloride

C23H19Cl2N3O2S — CID 165011025

IUPAC5-(4-chlorophenyl)-N-(4-methylphenyl)sulfonyl-4-phenyl-3,4-dihydropyrazole-2-carboximidoyl chloride
SMILESCc1ccc(S(=O)(=O)N=C(Cl)N2CC(c3ccccc3)C(c3ccc(Cl)cc3)=N2)cc1
InChIInChI=1S/C23H19Cl2N3O2S/c1-16-7-13-20(14-8-16)31(29,30)27-23(25)28-15-21(17-5-3-2-4-6-17)22(26-28)18-9-11-19(24)12-10-18/h2-14,21H,15H2,1H3
InChIKeyJRXXXMYETWRWOC-UHFFFAOYSA-N
MW472.40 g/mol
LogP5.44
Rot. Bonds4

About 5-(4-chlorophenyl)-N-(4-methylphenyl)sulfonyl-4-phenyl-3,4-dihydropyrazole-2-carboximidoyl chloride

5-(4-chlorophenyl)-N-(4-methylphenyl)sulfonyl-4-phenyl-3,4-dihydropyrazole-2-carboximidoyl chloride (PubChem CID 165011025) has the molecular formula C23H19Cl2N3O2S and a molecular weight of 472.40 g/mol. Its IUPAC name is 5-(4-chlorophenyl)-N-(4-methylphenyl)sulfonyl-4-phenyl-3,4-dihydropyrazole-2-carboximidoyl chloride.

Molecular Properties

Compound Name5-(4-chlorophenyl)-N-(4-methylphenyl)sulfonyl-4-phenyl-3,4-dihydropyrazole-2-carboximidoyl chloride
PubChem CID165011025
Molecular FormulaC23H19Cl2N3O2S
Molecular Weight472.40 g/mol
Exact Mass471.06
IUPAC Name5-(4-chlorophenyl)-N-(4-methylphenyl)sulfonyl-4-phenyl-3,4-dihydropyrazole-2-carboximidoyl chloride
SMILESCc1ccc(S(=O)(=O)N=C(Cl)N2CC(c3ccccc3)C(c3ccc(Cl)cc3)=N2)cc1
InChIInChI=1S/C23H19Cl2N3O2S/c1-16-7-13-20(14-8-16)31(29,30)27-23(25)28-15-21(17-5-3-2-4-6-17)22(26-28)18-9-11-19(24)12-10-18/h2-14,21H,15H2,1H3
InChIKeyJRXXXMYETWRWOC-UHFFFAOYSA-N
XLogP5.44
TPSA62.10 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.40
LogP ≤ 55.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-(4-chlorophenyl)-N'-(4-methylphenyl)sulfonyl-4-phenyl-3,4-dihydropyrazole-2-carboximidamide
CID 23231127
(2Z)-5-(4-fluorophenyl)-N-(4-fluorophenyl)sulfonyl-4-phenyl-3,4-dihydropyrazole-2-carboximidoyl chloride
CID 176847757
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-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
(4S)-5-(4-chlorophenyl)-N'-(4-chlorophenyl)sulfonyl-N-dimethylarsanyl-4-phenyl-3,4-dihydropyrazole-2-carboximidamide
CID 173186579
(4S)-5-(4-chlorophenyl)-N'-(4-chlorophenyl)sulfonyl-N-(dimethylamino)-4-phenyl-3,4-dihydropyrazole-2-carboximidamide
CID 23267536
(4R)-5-(4-chlorophenyl)-N'-(4-iodophenyl)sulfonyl-4-phenyl-3,4-dihydropyrazole-2-carboximidamide
CID 25107504
5-(4-chlorophenyl)-N'-(4-fluorophenyl)sulfonyl-N,N-dimethyl-4-phenyl-3,4-dihydropyrazole-2-carboximidamide
CID 11213881
CID 166135599
CID 166135599
N'-[4-(azanylidyne(111C)methyl)phenyl]sulfonyl-5-(4-chlorophenyl)-4-phenyl-3,4-dihydropyrazole-2-carboximidamide
CID 25109915
(2E)-2-[5-(4-chlorophenyl)-4-phenyl-3,4-dihydropyrazol-2-yl]-2-(4-chlorophenyl)sulfonylimino-N'-(2-phenylethyl)ethanimidamide
CID 155921874

Frequently Asked Questions

What is the IUPAC name of 5-(4-chlorophenyl)-N-(4-methylphenyl)sulfonyl-4-phenyl-3,4-dihydropyrazole-2-carboximidoyl chloride?
The IUPAC name of 5-(4-chlorophenyl)-N-(4-methylphenyl)sulfonyl-4-phenyl-3,4-dihydropyrazole-2-carboximidoyl chloride (CID 165011025) is 5-(4-chlorophenyl)-N-(4-methylphenyl)sulfonyl-4-phenyl-3,4-dihydropyrazole-2-carboximidoyl chloride.
What is the SMILES notation for 5-(4-chlorophenyl)-N-(4-methylphenyl)sulfonyl-4-phenyl-3,4-dihydropyrazole-2-carboximidoyl chloride?
The canonical SMILES for 5-(4-chlorophenyl)-N-(4-methylphenyl)sulfonyl-4-phenyl-3,4-dihydropyrazole-2-carboximidoyl chloride is Cc1ccc(S(=O)(=O)N=C(Cl)N2CC(c3ccccc3)C(c3ccc(Cl)cc3)=N2)cc1.
What is the InChIKey of 5-(4-chlorophenyl)-N-(4-methylphenyl)sulfonyl-4-phenyl-3,4-dihydropyrazole-2-carboximidoyl chloride?
The InChIKey is JRXXXMYETWRWOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19Cl2N3O2S/c1-16-7-13-20(14-8-16)31(29,30)27-23(25)28-15-21(17-5-3-2-4-6-17)22(26-28)18-9-11-19(24)12-10-18/h2-14,21H,15H2,1H3.
What are the key properties of 5-(4-chlorophenyl)-N-(4-methylphenyl)sulfonyl-4-phenyl-3,4-dihydropyrazole-2-carboximidoyl chloride?
5-(4-chlorophenyl)-N-(4-methylphenyl)sulfonyl-4-phenyl-3,4-dihydropyrazole-2-carboximidoyl chloride has a molecular weight of 472.40 g/mol, XLogP of 5.44, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-chlorophenyl)-N-(4-methylphenyl)sulfonyl-4-phenyl-3,4-dihydropyrazole-2-carboximidoyl chloride is sourced from PubChem (CID 165011025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).