(NE)-N-[amino-(3,5-dimethylpyrazol-1-yl)methylidene]-6-(4-chlorophenyl)-N'-(diethylsulfamoyl)-5-phenyl-4,5-dihydro-3H-pyridazine-2-carboximidamide

About (NE)-N-[amino-(3,5-dimethylpyrazol-1-yl)methylidene]-6-(4-chlorophenyl)-N'-(diethylsulfamoyl)-5-phenyl-4,5-dihydro-3H-pyridazine-2-carboximidamide

(NE)-N-[amino-(3,5-dimethylpyrazol-1-yl)methylidene]-6-(4-chlorophenyl)-N'-(diethylsulfamoyl)-5-phenyl-4,5-dihydro-3H-pyridazine-2-carboximidamide (PubChem CID 176792203) has the molecular formula C27H33ClN8O2S and a molecular weight of 569.14 g/mol. Its IUPAC name is (NE)-N-[amino-(3,5-dimethylpyrazol-1-yl)methylidene]-6-(4-chlorophenyl)-N'-(diethylsulfamoyl)-5-phenyl-4,5-dihydro-3H-pyridazine-2-carboximidamide.

Molecular Properties

Compound Name	(NE)-N-[amino-(3,5-dimethylpyrazol-1-yl)methylidene]-6-(4-chlorophenyl)-N'-(diethylsulfamoyl)-5-phenyl-4,5-dihydro-3H-pyridazine-2-carboximidamide
PubChem CID	176792203
Molecular Formula	C27H33ClN8O2S
Molecular Weight	569.14 g/mol
Exact Mass	568.21
IUPAC Name	(NE)-N-[amino-(3,5-dimethylpyrazol-1-yl)methylidene]-6-(4-chlorophenyl)-N'-(diethylsulfamoyl)-5-phenyl-4,5-dihydro-3H-pyridazine-2-carboximidamide
SMILES	CCN(CC)S(=O)(=O)/N=C(\N=C(/N)n1nc(C)cc1C)N1CCC(c2ccccc2)C(c2ccc(Cl)cc2)=N1
InChI	InChI=1S/C27H33ClN8O2S/c1-5-34(6-2)39(37,38)33-27(30-26(29)36-20(4)18-19(3)31-36)35-17-16-24(21-10-8-7-9-11-21)25(32-35)22-12-14-23(28)15-13-22/h7-15,18,24H,5-6,16-17H2,1-4H3,(H2,29,30,33)
InChIKey	UXIZIHQSHDSEML-UHFFFAOYSA-N
XLogP	4.15
TPSA	121.54 Å²
H-Bond Donors	1
H-Bond Acceptors	5
Rotatable Bonds	6
Heavy Atoms	39
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	569.14
LogP ≤ 5	4.15
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of (NE)-N-[amino-(3,5-dimethylpyrazol-1-yl)methylidene]-6-(4-chlorophenyl)-N'-(diethylsulfamoyl)-5-phenyl-4,5-dihydro-3H-pyridazine-2-carboximidamide?

The IUPAC name of (NE)-N-[amino-(3,5-dimethylpyrazol-1-yl)methylidene]-6-(4-chlorophenyl)-N'-(diethylsulfamoyl)-5-phenyl-4,5-dihydro-3H-pyridazine-2-carboximidamide (CID 176792203) is (NE)-N-[amino-(3,5-dimethylpyrazol-1-yl)methylidene]-6-(4-chlorophenyl)-N'-(diethylsulfamoyl)-5-phenyl-4,5-dihydro-3H-pyridazine-2-carboximidamide.

What is the SMILES notation for (NE)-N-[amino-(3,5-dimethylpyrazol-1-yl)methylidene]-6-(4-chlorophenyl)-N'-(diethylsulfamoyl)-5-phenyl-4,5-dihydro-3H-pyridazine-2-carboximidamide?

The canonical SMILES for (NE)-N-[amino-(3,5-dimethylpyrazol-1-yl)methylidene]-6-(4-chlorophenyl)-N'-(diethylsulfamoyl)-5-phenyl-4,5-dihydro-3H-pyridazine-2-carboximidamide is CCN(CC)S(=O)(=O)/N=C(\N=C(/N)n1nc(C)cc1C)N1CCC(c2ccccc2)C(c2ccc(Cl)cc2)=N1.

What is the InChIKey of (NE)-N-[amino-(3,5-dimethylpyrazol-1-yl)methylidene]-6-(4-chlorophenyl)-N'-(diethylsulfamoyl)-5-phenyl-4,5-dihydro-3H-pyridazine-2-carboximidamide?

The InChIKey is UXIZIHQSHDSEML-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33ClN8O2S/c1-5-34(6-2)39(37,38)33-27(30-26(29)36-20(4)18-19(3)31-36)35-17-16-24(21-10-8-7-9-11-21)25(32-35)22-12-14-23(28)15-13-22/h7-15,18,24H,5-6,16-17H2,1-4H3,(H2,29,30,33).

What are the key properties of (NE)-N-[amino-(3,5-dimethylpyrazol-1-yl)methylidene]-6-(4-chlorophenyl)-N'-(diethylsulfamoyl)-5-phenyl-4,5-dihydro-3H-pyridazine-2-carboximidamide?

(NE)-N-[amino-(3,5-dimethylpyrazol-1-yl)methylidene]-6-(4-chlorophenyl)-N'-(diethylsulfamoyl)-5-phenyl-4,5-dihydro-3H-pyridazine-2-carboximidamide has a molecular weight of 569.14 g/mol, XLogP of 4.15, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (NE)-N-[amino-(3,5-dimethylpyrazol-1-yl)methylidene]-6-(4-chlorophenyl)-N'-(diethylsulfamoyl)-5-phenyl-4,5-dihydro-3H-pyridazine-2-carboximidamide is sourced from PubChem (CID 176792203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).