5-(4-chlorophenyl)-N'-methyl-N-(pentan-3-ylsulfamoyl)-4-phenyl-3,4-dihydropyrazole-2-carboximidamide

C22H28ClN5O2S — CID 22267361

IUPAC5-(4-chlorophenyl)-N'-methyl-N-(pentan-3-ylsulfamoyl)-4-phenyl-3,4-dihydropyrazole-2-carboximidamide
SMILESCCC(CC)NS(=O)(=O)N/C(=N/C)N1CC(c2ccccc2)C(c2ccc(Cl)cc2)=N1
InChIInChI=1S/C22H28ClN5O2S/c1-4-19(5-2)26-31(29,30)27-22(24-3)28-15-20(16-9-7-6-8-10-16)21(25-28)17-11-13-18(23)14-12-17/h6-14,19-20,26H,4-5,15H2,1-3H3,(H,24,27)
InChIKeyZVDCODCHMCIVNB-UHFFFAOYSA-N
MW462.02 g/mol
LogP3.74
Rot. Bonds7

About 5-(4-chlorophenyl)-N'-methyl-N-(pentan-3-ylsulfamoyl)-4-phenyl-3,4-dihydropyrazole-2-carboximidamide

5-(4-chlorophenyl)-N'-methyl-N-(pentan-3-ylsulfamoyl)-4-phenyl-3,4-dihydropyrazole-2-carboximidamide (PubChem CID 22267361) has the molecular formula C22H28ClN5O2S and a molecular weight of 462.02 g/mol. Its IUPAC name is 5-(4-chlorophenyl)-N'-methyl-N-(pentan-3-ylsulfamoyl)-4-phenyl-3,4-dihydropyrazole-2-carboximidamide.

Molecular Properties

Compound Name5-(4-chlorophenyl)-N'-methyl-N-(pentan-3-ylsulfamoyl)-4-phenyl-3,4-dihydropyrazole-2-carboximidamide
PubChem CID22267361
Molecular FormulaC22H28ClN5O2S
Molecular Weight462.02 g/mol
Exact Mass461.17
IUPAC Name5-(4-chlorophenyl)-N'-methyl-N-(pentan-3-ylsulfamoyl)-4-phenyl-3,4-dihydropyrazole-2-carboximidamide
SMILESCCC(CC)NS(=O)(=O)N/C(=N/C)N1CC(c2ccccc2)C(c2ccc(Cl)cc2)=N1
InChIInChI=1S/C22H28ClN5O2S/c1-4-19(5-2)26-31(29,30)27-22(24-3)28-15-20(16-9-7-6-8-10-16)21(25-28)17-11-13-18(23)14-12-17/h6-14,19-20,26H,4-5,15H2,1-3H3,(H,24,27)
InChIKeyZVDCODCHMCIVNB-UHFFFAOYSA-N
XLogP3.74
TPSA86.16 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.02
LogP ≤ 53.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(4-chlorophenyl)-N'-methyl-N-(pentan-3-ylsulfamoyl)-4-phenyl-3,4-dihydropyrazole-2-carboximidamide?
The IUPAC name of 5-(4-chlorophenyl)-N'-methyl-N-(pentan-3-ylsulfamoyl)-4-phenyl-3,4-dihydropyrazole-2-carboximidamide (CID 22267361) is 5-(4-chlorophenyl)-N'-methyl-N-(pentan-3-ylsulfamoyl)-4-phenyl-3,4-dihydropyrazole-2-carboximidamide.
What is the SMILES notation for 5-(4-chlorophenyl)-N'-methyl-N-(pentan-3-ylsulfamoyl)-4-phenyl-3,4-dihydropyrazole-2-carboximidamide?
The canonical SMILES for 5-(4-chlorophenyl)-N'-methyl-N-(pentan-3-ylsulfamoyl)-4-phenyl-3,4-dihydropyrazole-2-carboximidamide is CCC(CC)NS(=O)(=O)N/C(=N/C)N1CC(c2ccccc2)C(c2ccc(Cl)cc2)=N1.
What is the InChIKey of 5-(4-chlorophenyl)-N'-methyl-N-(pentan-3-ylsulfamoyl)-4-phenyl-3,4-dihydropyrazole-2-carboximidamide?
The InChIKey is ZVDCODCHMCIVNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28ClN5O2S/c1-4-19(5-2)26-31(29,30)27-22(24-3)28-15-20(16-9-7-6-8-10-16)21(25-28)17-11-13-18(23)14-12-17/h6-14,19-20,26H,4-5,15H2,1-3H3,(H,24,27).
What are the key properties of 5-(4-chlorophenyl)-N'-methyl-N-(pentan-3-ylsulfamoyl)-4-phenyl-3,4-dihydropyrazole-2-carboximidamide?
5-(4-chlorophenyl)-N'-methyl-N-(pentan-3-ylsulfamoyl)-4-phenyl-3,4-dihydropyrazole-2-carboximidamide has a molecular weight of 462.02 g/mol, XLogP of 3.74, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-chlorophenyl)-N'-methyl-N-(pentan-3-ylsulfamoyl)-4-phenyl-3,4-dihydropyrazole-2-carboximidamide is sourced from PubChem (CID 22267361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).