(NZ,4S)-N-(1-aminoethylidene)-5-(4-chlorophenyl)-N'-(diethylsulfamoyl)-4-phenyl-3,4-dihydropyrazole-2-carboximidamide

C22H27ClN6O2S — CID 166636261

IUPAC(NZ,4S)-N-(1-aminoethylidene)-5-(4-chlorophenyl)-N'-(diethylsulfamoyl)-4-phenyl-3,4-dihydropyrazole-2-carboximidamide
SMILESCCN(CC)S(=O)(=O)/N=C(/N=C(/C)N)N1C[C@H](c2ccccc2)C(c2ccc(Cl)cc2)=N1
InChIInChI=1S/C22H27ClN6O2S/c1-4-28(5-2)32(30,31)27-22(25-16(3)24)29-15-20(17-9-7-6-8-10-17)21(26-29)18-11-13-19(23)14-12-18/h6-14,20H,4-5,15H2,1-3H3,(H2,24,25,27)/t20-/m1/s1
InChIKeyLGOBCRUUMMNHGQ-HXUWFJFHSA-N
MW475.02 g/mol
LogP3.46
Rot. Bonds6

About (NZ,4S)-N-(1-aminoethylidene)-5-(4-chlorophenyl)-N'-(diethylsulfamoyl)-4-phenyl-3,4-dihydropyrazole-2-carboximidamide

(NZ,4S)-N-(1-aminoethylidene)-5-(4-chlorophenyl)-N'-(diethylsulfamoyl)-4-phenyl-3,4-dihydropyrazole-2-carboximidamide (PubChem CID 166636261) has the molecular formula C22H27ClN6O2S and a molecular weight of 475.02 g/mol. Its IUPAC name is (NZ,4S)-N-(1-aminoethylidene)-5-(4-chlorophenyl)-N'-(diethylsulfamoyl)-4-phenyl-3,4-dihydropyrazole-2-carboximidamide.

Molecular Properties

Compound Name(NZ,4S)-N-(1-aminoethylidene)-5-(4-chlorophenyl)-N'-(diethylsulfamoyl)-4-phenyl-3,4-dihydropyrazole-2-carboximidamide
PubChem CID166636261
Molecular FormulaC22H27ClN6O2S
Molecular Weight475.02 g/mol
Exact Mass474.16
IUPAC Name(NZ,4S)-N-(1-aminoethylidene)-5-(4-chlorophenyl)-N'-(diethylsulfamoyl)-4-phenyl-3,4-dihydropyrazole-2-carboximidamide
SMILESCCN(CC)S(=O)(=O)/N=C(/N=C(/C)N)N1C[C@H](c2ccccc2)C(c2ccc(Cl)cc2)=N1
InChIInChI=1S/C22H27ClN6O2S/c1-4-28(5-2)32(30,31)27-22(25-16(3)24)29-15-20(17-9-7-6-8-10-17)21(26-29)18-11-13-19(23)14-12-18/h6-14,20H,4-5,15H2,1-3H3,(H2,24,25,27)/t20-/m1/s1
InChIKeyLGOBCRUUMMNHGQ-HXUWFJFHSA-N
XLogP3.46
TPSA103.72 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.02
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 (NZ,4S)-N-(1-aminoethylidene)-5-(4-chlorophenyl)-N'-(diethylsulfamoyl)-4-phenyl-3,4-dihydropyrazole-2-carboximidamide?
The IUPAC name of (NZ,4S)-N-(1-aminoethylidene)-5-(4-chlorophenyl)-N'-(diethylsulfamoyl)-4-phenyl-3,4-dihydropyrazole-2-carboximidamide (CID 166636261) is (NZ,4S)-N-(1-aminoethylidene)-5-(4-chlorophenyl)-N'-(diethylsulfamoyl)-4-phenyl-3,4-dihydropyrazole-2-carboximidamide.
What is the SMILES notation for (NZ,4S)-N-(1-aminoethylidene)-5-(4-chlorophenyl)-N'-(diethylsulfamoyl)-4-phenyl-3,4-dihydropyrazole-2-carboximidamide?
The canonical SMILES for (NZ,4S)-N-(1-aminoethylidene)-5-(4-chlorophenyl)-N'-(diethylsulfamoyl)-4-phenyl-3,4-dihydropyrazole-2-carboximidamide is CCN(CC)S(=O)(=O)/N=C(/N=C(/C)N)N1C[C@H](c2ccccc2)C(c2ccc(Cl)cc2)=N1.
What is the InChIKey of (NZ,4S)-N-(1-aminoethylidene)-5-(4-chlorophenyl)-N'-(diethylsulfamoyl)-4-phenyl-3,4-dihydropyrazole-2-carboximidamide?
The InChIKey is LGOBCRUUMMNHGQ-HXUWFJFHSA-N. The full InChI is InChI=1S/C22H27ClN6O2S/c1-4-28(5-2)32(30,31)27-22(25-16(3)24)29-15-20(17-9-7-6-8-10-17)21(26-29)18-11-13-19(23)14-12-18/h6-14,20H,4-5,15H2,1-3H3,(H2,24,25,27)/t20-/m1/s1.
What are the key properties of (NZ,4S)-N-(1-aminoethylidene)-5-(4-chlorophenyl)-N'-(diethylsulfamoyl)-4-phenyl-3,4-dihydropyrazole-2-carboximidamide?
(NZ,4S)-N-(1-aminoethylidene)-5-(4-chlorophenyl)-N'-(diethylsulfamoyl)-4-phenyl-3,4-dihydropyrazole-2-carboximidamide has a molecular weight of 475.02 g/mol, XLogP of 3.46, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (NZ,4S)-N-(1-aminoethylidene)-5-(4-chlorophenyl)-N'-(diethylsulfamoyl)-4-phenyl-3,4-dihydropyrazole-2-carboximidamide is sourced from PubChem (CID 166636261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).