N-[(Z)-[4-(dimethylamino)phenyl]methylideneamino]-1-(4-sulfamoylphenyl)-5-thiophen-2-ylpyrazole-3-carboxamide

C23H22N6O3S2 — CID 164617905

IUPACN-[(Z)-[4-(dimethylamino)phenyl]methylideneamino]-1-(4-sulfamoylphenyl)-5-thiophen-2-ylpyrazole-3-carboxamide
SMILESCN(C)c1ccc(/C=N\NC(=O)c2cc(-c3cccs3)n(-c3ccc(S(N)(=O)=O)cc3)n2)cc1
InChIInChI=1S/C23H22N6O3S2/c1-28(2)17-7-5-16(6-8-17)15-25-26-23(30)20-14-21(22-4-3-13-33-22)29(27-20)18-9-11-19(12-10-18)34(24,31)32/h3-15H,1-2H3,(H,26,30)(H2,24,31,32)/b25-15-
InChIKeyIQFAZQGYAWAMFL-MYYYXRDXSA-N
MW494.60 g/mol
LogP3.08
Rot. Bonds7

About N-[(Z)-[4-(dimethylamino)phenyl]methylideneamino]-1-(4-sulfamoylphenyl)-5-thiophen-2-ylpyrazole-3-carboxamide

N-[(Z)-[4-(dimethylamino)phenyl]methylideneamino]-1-(4-sulfamoylphenyl)-5-thiophen-2-ylpyrazole-3-carboxamide (PubChem CID 164617905) has the molecular formula C23H22N6O3S2 and a molecular weight of 494.60 g/mol. Its IUPAC name is N-[(Z)-[4-(dimethylamino)phenyl]methylideneamino]-1-(4-sulfamoylphenyl)-5-thiophen-2-ylpyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[(Z)-[4-(dimethylamino)phenyl]methylideneamino]-1-(4-sulfamoylphenyl)-5-thiophen-2-ylpyrazole-3-carboxamide
PubChem CID164617905
Molecular FormulaC23H22N6O3S2
Molecular Weight494.60 g/mol
Exact Mass494.12
IUPAC NameN-[(Z)-[4-(dimethylamino)phenyl]methylideneamino]-1-(4-sulfamoylphenyl)-5-thiophen-2-ylpyrazole-3-carboxamide
SMILESCN(C)c1ccc(/C=N\NC(=O)c2cc(-c3cccs3)n(-c3ccc(S(N)(=O)=O)cc3)n2)cc1
InChIInChI=1S/C23H22N6O3S2/c1-28(2)17-7-5-16(6-8-17)15-25-26-23(30)20-14-21(22-4-3-13-33-22)29(27-20)18-9-11-19(12-10-18)34(24,31)32/h3-15H,1-2H3,(H,26,30)(H2,24,31,32)/b25-15-
InChIKeyIQFAZQGYAWAMFL-MYYYXRDXSA-N
XLogP3.08
TPSA122.68 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.60
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(Z)-[4-(dimethylamino)phenyl]methylideneamino]-1-(4-sulfamoylphenyl)-5-thiophen-2-ylpyrazole-3-carboxamide?
The IUPAC name of N-[(Z)-[4-(dimethylamino)phenyl]methylideneamino]-1-(4-sulfamoylphenyl)-5-thiophen-2-ylpyrazole-3-carboxamide (CID 164617905) is N-[(Z)-[4-(dimethylamino)phenyl]methylideneamino]-1-(4-sulfamoylphenyl)-5-thiophen-2-ylpyrazole-3-carboxamide.
What is the SMILES notation for N-[(Z)-[4-(dimethylamino)phenyl]methylideneamino]-1-(4-sulfamoylphenyl)-5-thiophen-2-ylpyrazole-3-carboxamide?
The canonical SMILES for N-[(Z)-[4-(dimethylamino)phenyl]methylideneamino]-1-(4-sulfamoylphenyl)-5-thiophen-2-ylpyrazole-3-carboxamide is CN(C)c1ccc(/C=N\NC(=O)c2cc(-c3cccs3)n(-c3ccc(S(N)(=O)=O)cc3)n2)cc1.
What is the InChIKey of N-[(Z)-[4-(dimethylamino)phenyl]methylideneamino]-1-(4-sulfamoylphenyl)-5-thiophen-2-ylpyrazole-3-carboxamide?
The InChIKey is IQFAZQGYAWAMFL-MYYYXRDXSA-N. The full InChI is InChI=1S/C23H22N6O3S2/c1-28(2)17-7-5-16(6-8-17)15-25-26-23(30)20-14-21(22-4-3-13-33-22)29(27-20)18-9-11-19(12-10-18)34(24,31)32/h3-15H,1-2H3,(H,26,30)(H2,24,31,32)/b25-15-.
What are the key properties of N-[(Z)-[4-(dimethylamino)phenyl]methylideneamino]-1-(4-sulfamoylphenyl)-5-thiophen-2-ylpyrazole-3-carboxamide?
N-[(Z)-[4-(dimethylamino)phenyl]methylideneamino]-1-(4-sulfamoylphenyl)-5-thiophen-2-ylpyrazole-3-carboxamide has a molecular weight of 494.60 g/mol, XLogP of 3.08, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-[4-(dimethylamino)phenyl]methylideneamino]-1-(4-sulfamoylphenyl)-5-thiophen-2-ylpyrazole-3-carboxamide is sourced from PubChem (CID 164617905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).