5-(4-chlorophenyl)-N-(dimethylsulfamoyl)-N'-methyl-4-pyridin-3-yl-3,4-dihydropyrazole-2-carboximidamide

C18H21ClN6O2S — CID 22267346

IUPAC5-(4-chlorophenyl)-N-(dimethylsulfamoyl)-N'-methyl-4-pyridin-3-yl-3,4-dihydropyrazole-2-carboximidamide
SMILESC/N=C(\NS(=O)(=O)N(C)C)N1CC(c2cccnc2)C(c2ccc(Cl)cc2)=N1
InChIInChI=1S/C18H21ClN6O2S/c1-20-18(23-28(26,27)24(2)3)25-12-16(14-5-4-10-21-11-14)17(22-25)13-6-8-15(19)9-7-13/h4-11,16H,12H2,1-3H3,(H,20,23)
InChIKeyKBEUTIGFLBNSFY-UHFFFAOYSA-N
MW420.93 g/mol
LogP1.92
Rot. Bonds4

About 5-(4-chlorophenyl)-N-(dimethylsulfamoyl)-N'-methyl-4-pyridin-3-yl-3,4-dihydropyrazole-2-carboximidamide

5-(4-chlorophenyl)-N-(dimethylsulfamoyl)-N'-methyl-4-pyridin-3-yl-3,4-dihydropyrazole-2-carboximidamide (PubChem CID 22267346) has the molecular formula C18H21ClN6O2S and a molecular weight of 420.93 g/mol. Its IUPAC name is 5-(4-chlorophenyl)-N-(dimethylsulfamoyl)-N'-methyl-4-pyridin-3-yl-3,4-dihydropyrazole-2-carboximidamide.

Molecular Properties

Compound Name5-(4-chlorophenyl)-N-(dimethylsulfamoyl)-N'-methyl-4-pyridin-3-yl-3,4-dihydropyrazole-2-carboximidamide
PubChem CID22267346
Molecular FormulaC18H21ClN6O2S
Molecular Weight420.93 g/mol
Exact Mass420.11
IUPAC Name5-(4-chlorophenyl)-N-(dimethylsulfamoyl)-N'-methyl-4-pyridin-3-yl-3,4-dihydropyrazole-2-carboximidamide
SMILESC/N=C(\NS(=O)(=O)N(C)C)N1CC(c2cccnc2)C(c2ccc(Cl)cc2)=N1
InChIInChI=1S/C18H21ClN6O2S/c1-20-18(23-28(26,27)24(2)3)25-12-16(14-5-4-10-21-11-14)17(22-25)13-6-8-15(19)9-7-13/h4-11,16H,12H2,1-3H3,(H,20,23)
InChIKeyKBEUTIGFLBNSFY-UHFFFAOYSA-N
XLogP1.92
TPSA90.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.93
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-(dimethylsulfamoyl)-N'-methyl-4-pyridin-3-yl-3,4-dihydropyrazole-2-carboximidamide?
The IUPAC name of 5-(4-chlorophenyl)-N-(dimethylsulfamoyl)-N'-methyl-4-pyridin-3-yl-3,4-dihydropyrazole-2-carboximidamide (CID 22267346) is 5-(4-chlorophenyl)-N-(dimethylsulfamoyl)-N'-methyl-4-pyridin-3-yl-3,4-dihydropyrazole-2-carboximidamide.
What is the SMILES notation for 5-(4-chlorophenyl)-N-(dimethylsulfamoyl)-N'-methyl-4-pyridin-3-yl-3,4-dihydropyrazole-2-carboximidamide?
The canonical SMILES for 5-(4-chlorophenyl)-N-(dimethylsulfamoyl)-N'-methyl-4-pyridin-3-yl-3,4-dihydropyrazole-2-carboximidamide is C/N=C(\NS(=O)(=O)N(C)C)N1CC(c2cccnc2)C(c2ccc(Cl)cc2)=N1.
What is the InChIKey of 5-(4-chlorophenyl)-N-(dimethylsulfamoyl)-N'-methyl-4-pyridin-3-yl-3,4-dihydropyrazole-2-carboximidamide?
The InChIKey is KBEUTIGFLBNSFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21ClN6O2S/c1-20-18(23-28(26,27)24(2)3)25-12-16(14-5-4-10-21-11-14)17(22-25)13-6-8-15(19)9-7-13/h4-11,16H,12H2,1-3H3,(H,20,23).
What are the key properties of 5-(4-chlorophenyl)-N-(dimethylsulfamoyl)-N'-methyl-4-pyridin-3-yl-3,4-dihydropyrazole-2-carboximidamide?
5-(4-chlorophenyl)-N-(dimethylsulfamoyl)-N'-methyl-4-pyridin-3-yl-3,4-dihydropyrazole-2-carboximidamide has a molecular weight of 420.93 g/mol, XLogP of 1.92, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-chlorophenyl)-N-(dimethylsulfamoyl)-N'-methyl-4-pyridin-3-yl-3,4-dihydropyrazole-2-carboximidamide is sourced from PubChem (CID 22267346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).