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

C20H25ClN6O2S — CID 22267371

IUPAC5-(4-chlorophenyl)-N-(diethylsulfamoyl)-N'-methyl-4-pyridin-4-yl-3,4-dihydropyrazole-2-carboximidamide
SMILESCCN(CC)S(=O)(=O)N/C(=N\C)N1CC(c2ccncc2)C(c2ccc(Cl)cc2)=N1
InChIInChI=1S/C20H25ClN6O2S/c1-4-26(5-2)30(28,29)25-20(22-3)27-14-18(15-10-12-23-13-11-15)19(24-27)16-6-8-17(21)9-7-16/h6-13,18H,4-5,14H2,1-3H3,(H,22,25)
InChIKeyDGPVKNWGCQUFCN-UHFFFAOYSA-N
MW448.98 g/mol
LogP2.70
Rot. Bonds6

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

5-(4-chlorophenyl)-N-(diethylsulfamoyl)-N'-methyl-4-pyridin-4-yl-3,4-dihydropyrazole-2-carboximidamide (PubChem CID 22267371) has the molecular formula C20H25ClN6O2S and a molecular weight of 448.98 g/mol. Its IUPAC name is 5-(4-chlorophenyl)-N-(diethylsulfamoyl)-N'-methyl-4-pyridin-4-yl-3,4-dihydropyrazole-2-carboximidamide.

Molecular Properties

Compound Name5-(4-chlorophenyl)-N-(diethylsulfamoyl)-N'-methyl-4-pyridin-4-yl-3,4-dihydropyrazole-2-carboximidamide
PubChem CID22267371
Molecular FormulaC20H25ClN6O2S
Molecular Weight448.98 g/mol
Exact Mass448.14
IUPAC Name5-(4-chlorophenyl)-N-(diethylsulfamoyl)-N'-methyl-4-pyridin-4-yl-3,4-dihydropyrazole-2-carboximidamide
SMILESCCN(CC)S(=O)(=O)N/C(=N\C)N1CC(c2ccncc2)C(c2ccc(Cl)cc2)=N1
InChIInChI=1S/C20H25ClN6O2S/c1-4-26(5-2)30(28,29)25-20(22-3)27-14-18(15-10-12-23-13-11-15)19(24-27)16-6-8-17(21)9-7-16/h6-13,18H,4-5,14H2,1-3H3,(H,22,25)
InChIKeyDGPVKNWGCQUFCN-UHFFFAOYSA-N
XLogP2.70
TPSA90.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.98
LogP ≤ 52.70
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-(diethylsulfamoyl)-N'-methyl-4-pyridin-4-yl-3,4-dihydropyrazole-2-carboximidamide?
The IUPAC name of 5-(4-chlorophenyl)-N-(diethylsulfamoyl)-N'-methyl-4-pyridin-4-yl-3,4-dihydropyrazole-2-carboximidamide (CID 22267371) is 5-(4-chlorophenyl)-N-(diethylsulfamoyl)-N'-methyl-4-pyridin-4-yl-3,4-dihydropyrazole-2-carboximidamide.
What is the SMILES notation for 5-(4-chlorophenyl)-N-(diethylsulfamoyl)-N'-methyl-4-pyridin-4-yl-3,4-dihydropyrazole-2-carboximidamide?
The canonical SMILES for 5-(4-chlorophenyl)-N-(diethylsulfamoyl)-N'-methyl-4-pyridin-4-yl-3,4-dihydropyrazole-2-carboximidamide is CCN(CC)S(=O)(=O)N/C(=N\C)N1CC(c2ccncc2)C(c2ccc(Cl)cc2)=N1.
What is the InChIKey of 5-(4-chlorophenyl)-N-(diethylsulfamoyl)-N'-methyl-4-pyridin-4-yl-3,4-dihydropyrazole-2-carboximidamide?
The InChIKey is DGPVKNWGCQUFCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25ClN6O2S/c1-4-26(5-2)30(28,29)25-20(22-3)27-14-18(15-10-12-23-13-11-15)19(24-27)16-6-8-17(21)9-7-16/h6-13,18H,4-5,14H2,1-3H3,(H,22,25).
What are the key properties of 5-(4-chlorophenyl)-N-(diethylsulfamoyl)-N'-methyl-4-pyridin-4-yl-3,4-dihydropyrazole-2-carboximidamide?
5-(4-chlorophenyl)-N-(diethylsulfamoyl)-N'-methyl-4-pyridin-4-yl-3,4-dihydropyrazole-2-carboximidamide has a molecular weight of 448.98 g/mol, XLogP of 2.70, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-chlorophenyl)-N-(diethylsulfamoyl)-N'-methyl-4-pyridin-4-yl-3,4-dihydropyrazole-2-carboximidamide is sourced from PubChem (CID 22267371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).