(2Z)-5-(4-fluorophenyl)-N-(4-fluorophenyl)sulfonyl-4-phenyl-3,4-dihydropyrazole-2-carboximidoyl chloride

C22H16ClF2N3O2S — CID 176847757

IUPAC(2Z)-5-(4-fluorophenyl)-N-(4-fluorophenyl)sulfonyl-4-phenyl-3,4-dihydropyrazole-2-carboximidoyl chloride
SMILESO=S(=O)(/N=C(\Cl)N1CC(c2ccccc2)C(c2ccc(F)cc2)=N1)c1ccc(F)cc1
InChIInChI=1S/C22H16ClF2N3O2S/c23-22(27-31(29,30)19-12-10-18(25)11-13-19)28-14-20(15-4-2-1-3-5-15)21(26-28)16-6-8-17(24)9-7-16/h1-13,20H,14H2/b27-22+
InChIKeyAJRLJFVPIPIKHO-HPNDGRJYSA-N
MW459.91 g/mol
LogP4.75
Rot. Bonds4

About (2Z)-5-(4-fluorophenyl)-N-(4-fluorophenyl)sulfonyl-4-phenyl-3,4-dihydropyrazole-2-carboximidoyl chloride

(2Z)-5-(4-fluorophenyl)-N-(4-fluorophenyl)sulfonyl-4-phenyl-3,4-dihydropyrazole-2-carboximidoyl chloride (PubChem CID 176847757) has the molecular formula C22H16ClF2N3O2S and a molecular weight of 459.91 g/mol. Its IUPAC name is (2Z)-5-(4-fluorophenyl)-N-(4-fluorophenyl)sulfonyl-4-phenyl-3,4-dihydropyrazole-2-carboximidoyl chloride.

Molecular Properties

Compound Name(2Z)-5-(4-fluorophenyl)-N-(4-fluorophenyl)sulfonyl-4-phenyl-3,4-dihydropyrazole-2-carboximidoyl chloride
PubChem CID176847757
Molecular FormulaC22H16ClF2N3O2S
Molecular Weight459.91 g/mol
Exact Mass459.06
IUPAC Name(2Z)-5-(4-fluorophenyl)-N-(4-fluorophenyl)sulfonyl-4-phenyl-3,4-dihydropyrazole-2-carboximidoyl chloride
SMILESO=S(=O)(/N=C(\Cl)N1CC(c2ccccc2)C(c2ccc(F)cc2)=N1)c1ccc(F)cc1
InChIInChI=1S/C22H16ClF2N3O2S/c23-22(27-31(29,30)19-12-10-18(25)11-13-19)28-14-20(15-4-2-1-3-5-15)21(26-28)16-6-8-17(24)9-7-16/h1-13,20H,14H2/b27-22+
InChIKeyAJRLJFVPIPIKHO-HPNDGRJYSA-N
XLogP4.75
TPSA62.10 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.91
LogP ≤ 54.75
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-carboximidoyl chloride
CID 165011025
5-(4-chlorophenyl)-N'-(4-fluorophenyl)sulfonyl-N,N-dimethyl-4-phenyl-3,4-dihydropyrazole-2-carboximidamide
CID 11213881
5-(4-chlorophenyl)-N'-(4-chlorophenyl)sulfonyl-4-phenyl-3,4-dihydropyrazole-2-carboximidamide
CID 11225246
(3R)-1-[N-(4-chlorophenyl)sulfonyl-C-[(4R)-5-(4-fluorophenyl)-4-phenyl-3,4-dihydropyrazol-2-yl]carbonimidoyl]pyrrolidine-3-sulfonamide
CID 174107345
(4S)-N'-(4-chlorophenyl)sulfonyl-5-(4-fluorophenyl)-N-methyl-4-phenyl-N-(2-sulfamoylethyl)-3,4-dihydropyrazole-2-carboximidamide
CID 169235661
(NZ)-4-chloro-N-[1-[5-(4-chlorophenyl)-4-phenyl-3,4-dihydropyrazol-2-yl]propylidene]benzenesulfonamide
CID 58298409
5-(4-chlorophenyl)-N'-(4-methylphenyl)sulfonyl-4-phenyl-3,4-dihydropyrazole-2-carboximidamide
CID 23231127
CID 166135599
CID 166135599
(4R)-5-(4-chlorophenyl)-N'-(4-iodophenyl)sulfonyl-4-phenyl-3,4-dihydropyrazole-2-carboximidamide
CID 25107504
(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
4-chloro-N-[[5-(4-chlorophenyl)-4-phenyl-3,4-dihydropyrazol-2-yl]-(2,4,6-trimethylphenyl)methylidene]benzenesulfonamide
CID 66791389

Frequently Asked Questions

What is the IUPAC name of (2Z)-5-(4-fluorophenyl)-N-(4-fluorophenyl)sulfonyl-4-phenyl-3,4-dihydropyrazole-2-carboximidoyl chloride?
The IUPAC name of (2Z)-5-(4-fluorophenyl)-N-(4-fluorophenyl)sulfonyl-4-phenyl-3,4-dihydropyrazole-2-carboximidoyl chloride (CID 176847757) is (2Z)-5-(4-fluorophenyl)-N-(4-fluorophenyl)sulfonyl-4-phenyl-3,4-dihydropyrazole-2-carboximidoyl chloride.
What is the SMILES notation for (2Z)-5-(4-fluorophenyl)-N-(4-fluorophenyl)sulfonyl-4-phenyl-3,4-dihydropyrazole-2-carboximidoyl chloride?
The canonical SMILES for (2Z)-5-(4-fluorophenyl)-N-(4-fluorophenyl)sulfonyl-4-phenyl-3,4-dihydropyrazole-2-carboximidoyl chloride is O=S(=O)(/N=C(\Cl)N1CC(c2ccccc2)C(c2ccc(F)cc2)=N1)c1ccc(F)cc1.
What is the InChIKey of (2Z)-5-(4-fluorophenyl)-N-(4-fluorophenyl)sulfonyl-4-phenyl-3,4-dihydropyrazole-2-carboximidoyl chloride?
The InChIKey is AJRLJFVPIPIKHO-HPNDGRJYSA-N. The full InChI is InChI=1S/C22H16ClF2N3O2S/c23-22(27-31(29,30)19-12-10-18(25)11-13-19)28-14-20(15-4-2-1-3-5-15)21(26-28)16-6-8-17(24)9-7-16/h1-13,20H,14H2/b27-22+.
What are the key properties of (2Z)-5-(4-fluorophenyl)-N-(4-fluorophenyl)sulfonyl-4-phenyl-3,4-dihydropyrazole-2-carboximidoyl chloride?
(2Z)-5-(4-fluorophenyl)-N-(4-fluorophenyl)sulfonyl-4-phenyl-3,4-dihydropyrazole-2-carboximidoyl chloride has a molecular weight of 459.91 g/mol, XLogP of 4.75, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-5-(4-fluorophenyl)-N-(4-fluorophenyl)sulfonyl-4-phenyl-3,4-dihydropyrazole-2-carboximidoyl chloride is sourced from PubChem (CID 176847757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).