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

C25H33ClN6O2S — CID 166634515

IUPAC(NZ)-N-(1-amino-2,2-dimethylpropylidene)-5-(4-chlorophenyl)-N'-(diethylsulfamoyl)-4-phenyl-3,4-dihydropyrazole-2-carboximidamide
SMILESCCN(CC)S(=O)(=O)/N=C(/N=C(\N)C(C)(C)C)N1CC(c2ccccc2)C(c2ccc(Cl)cc2)=N1
InChIInChI=1S/C25H33ClN6O2S/c1-6-31(7-2)35(33,34)30-24(28-23(27)25(3,4)5)32-17-21(18-11-9-8-10-12-18)22(29-32)19-13-15-20(26)16-14-19/h8-16,21H,6-7,17H2,1-5H3,(H2,27,28,30)
InChIKeyYVKYBZPIZUWLTD-UHFFFAOYSA-N
MW517.10 g/mol
LogP4.49
Rot. Bonds6

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

(NZ)-N-(1-amino-2,2-dimethylpropylidene)-5-(4-chlorophenyl)-N'-(diethylsulfamoyl)-4-phenyl-3,4-dihydropyrazole-2-carboximidamide (PubChem CID 166634515) has the molecular formula C25H33ClN6O2S and a molecular weight of 517.10 g/mol. Its IUPAC name is (NZ)-N-(1-amino-2,2-dimethylpropylidene)-5-(4-chlorophenyl)-N'-(diethylsulfamoyl)-4-phenyl-3,4-dihydropyrazole-2-carboximidamide.

Molecular Properties

Compound Name(NZ)-N-(1-amino-2,2-dimethylpropylidene)-5-(4-chlorophenyl)-N'-(diethylsulfamoyl)-4-phenyl-3,4-dihydropyrazole-2-carboximidamide
PubChem CID166634515
Molecular FormulaC25H33ClN6O2S
Molecular Weight517.10 g/mol
Exact Mass516.21
IUPAC Name(NZ)-N-(1-amino-2,2-dimethylpropylidene)-5-(4-chlorophenyl)-N'-(diethylsulfamoyl)-4-phenyl-3,4-dihydropyrazole-2-carboximidamide
SMILESCCN(CC)S(=O)(=O)/N=C(/N=C(\N)C(C)(C)C)N1CC(c2ccccc2)C(c2ccc(Cl)cc2)=N1
InChIInChI=1S/C25H33ClN6O2S/c1-6-31(7-2)35(33,34)30-24(28-23(27)25(3,4)5)32-17-21(18-11-9-8-10-12-18)22(29-32)19-13-15-20(26)16-14-19/h8-16,21H,6-7,17H2,1-5H3,(H2,27,28,30)
InChIKeyYVKYBZPIZUWLTD-UHFFFAOYSA-N
XLogP4.49
TPSA103.72 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.10
LogP ≤ 54.49
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)-N-(1-amino-2,2-dimethylpropylidene)-5-(4-chlorophenyl)-N'-(diethylsulfamoyl)-4-phenyl-3,4-dihydropyrazole-2-carboximidamide?
The IUPAC name of (NZ)-N-(1-amino-2,2-dimethylpropylidene)-5-(4-chlorophenyl)-N'-(diethylsulfamoyl)-4-phenyl-3,4-dihydropyrazole-2-carboximidamide (CID 166634515) is (NZ)-N-(1-amino-2,2-dimethylpropylidene)-5-(4-chlorophenyl)-N'-(diethylsulfamoyl)-4-phenyl-3,4-dihydropyrazole-2-carboximidamide.
What is the SMILES notation for (NZ)-N-(1-amino-2,2-dimethylpropylidene)-5-(4-chlorophenyl)-N'-(diethylsulfamoyl)-4-phenyl-3,4-dihydropyrazole-2-carboximidamide?
The canonical SMILES for (NZ)-N-(1-amino-2,2-dimethylpropylidene)-5-(4-chlorophenyl)-N'-(diethylsulfamoyl)-4-phenyl-3,4-dihydropyrazole-2-carboximidamide is CCN(CC)S(=O)(=O)/N=C(/N=C(\N)C(C)(C)C)N1CC(c2ccccc2)C(c2ccc(Cl)cc2)=N1.
What is the InChIKey of (NZ)-N-(1-amino-2,2-dimethylpropylidene)-5-(4-chlorophenyl)-N'-(diethylsulfamoyl)-4-phenyl-3,4-dihydropyrazole-2-carboximidamide?
The InChIKey is YVKYBZPIZUWLTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33ClN6O2S/c1-6-31(7-2)35(33,34)30-24(28-23(27)25(3,4)5)32-17-21(18-11-9-8-10-12-18)22(29-32)19-13-15-20(26)16-14-19/h8-16,21H,6-7,17H2,1-5H3,(H2,27,28,30).
What are the key properties of (NZ)-N-(1-amino-2,2-dimethylpropylidene)-5-(4-chlorophenyl)-N'-(diethylsulfamoyl)-4-phenyl-3,4-dihydropyrazole-2-carboximidamide?
(NZ)-N-(1-amino-2,2-dimethylpropylidene)-5-(4-chlorophenyl)-N'-(diethylsulfamoyl)-4-phenyl-3,4-dihydropyrazole-2-carboximidamide has a molecular weight of 517.10 g/mol, XLogP of 4.49, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (NZ)-N-(1-amino-2,2-dimethylpropylidene)-5-(4-chlorophenyl)-N'-(diethylsulfamoyl)-4-phenyl-3,4-dihydropyrazole-2-carboximidamide is sourced from PubChem (CID 166634515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).