1-(4-sulfamoylphenyl)-5-thiophen-2-yl-N-[(Z)-(3,4,5-trimethoxyphenyl)methylideneamino]pyrazole-3-carboxamide

C24H23N5O6S2 — CID 164618454

About 1-(4-sulfamoylphenyl)-5-thiophen-2-yl-N-[(Z)-(3,4,5-trimethoxyphenyl)methylideneamino]pyrazole-3-carboxamide

1-(4-sulfamoylphenyl)-5-thiophen-2-yl-N-[(Z)-(3,4,5-trimethoxyphenyl)methylideneamino]pyrazole-3-carboxamide (PubChem CID 164618454) has the molecular formula C24H23N5O6S2 and a molecular weight of 541.61 g/mol. Its IUPAC name is 1-(4-sulfamoylphenyl)-5-thiophen-2-yl-N-[(Z)-(3,4,5-trimethoxyphenyl)methylideneamino]pyrazole-3-carboxamide.

Molecular Properties

• Compound Name: 1-(4-sulfamoylphenyl)-5-thiophen-2-yl-N-[(Z)-(3,4,5-trimethoxyphenyl)methylideneamino]pyrazole-3-carboxamide
• PubChem CID: 164618454
• Molecular Formula: C24H23N5O6S2
• Molecular Weight: 541.61 g/mol
• Exact Mass: 541.11
• IUPAC Name: 1-(4-sulfamoylphenyl)-5-thiophen-2-yl-N-[(Z)-(3,4,5-trimethoxyphenyl)methylideneamino]pyrazole-3-carboxamide
• SMILES: COc1cc(/C=N\NC(=O)c2cc(-c3cccs3)n(-c3ccc(S(N)(=O)=O)cc3)n2)cc(OC)c1OC
• InChI: InChI=1S/C24H23N5O6S2/c1-33-20-11-15(12-21(34-2)23(20)35-3)14-26-27-24(30)18-13-19(22-5-4-10-36-22)29(28-18)16-6-8-17(9-7-16)37(25,31)32/h4-14H,1-3H3,(H,27,30)(H2,25,31,32)/b26-14-
• InChIKey: RMLWWPVSZOCLDN-WGARJPEWSA-N
• XLogP: 3.04
• TPSA: 147.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	541.61
LogP ≤ 5	3.04
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-(4-sulfamoylphenyl)-5-thiophen-2-yl-N-[(Z)-(3,4,5-trimethoxyphenyl)methylideneamino]pyrazole-3-carboxamide?

The IUPAC name of 1-(4-sulfamoylphenyl)-5-thiophen-2-yl-N-[(Z)-(3,4,5-trimethoxyphenyl)methylideneamino]pyrazole-3-carboxamide (CID 164618454) is 1-(4-sulfamoylphenyl)-5-thiophen-2-yl-N-[(Z)-(3,4,5-trimethoxyphenyl)methylideneamino]pyrazole-3-carboxamide.

What is the SMILES notation for 1-(4-sulfamoylphenyl)-5-thiophen-2-yl-N-[(Z)-(3,4,5-trimethoxyphenyl)methylideneamino]pyrazole-3-carboxamide?

The canonical SMILES for 1-(4-sulfamoylphenyl)-5-thiophen-2-yl-N-[(Z)-(3,4,5-trimethoxyphenyl)methylideneamino]pyrazole-3-carboxamide is COc1cc(/C=N\NC(=O)c2cc(-c3cccs3)n(-c3ccc(S(N)(=O)=O)cc3)n2)cc(OC)c1OC.

What is the InChIKey of 1-(4-sulfamoylphenyl)-5-thiophen-2-yl-N-[(Z)-(3,4,5-trimethoxyphenyl)methylideneamino]pyrazole-3-carboxamide?

The InChIKey is RMLWWPVSZOCLDN-WGARJPEWSA-N. The full InChI is InChI=1S/C24H23N5O6S2/c1-33-20-11-15(12-21(34-2)23(20)35-3)14-26-27-24(30)18-13-19(22-5-4-10-36-22)29(28-18)16-6-8-17(9-7-16)37(25,31)32/h4-14H,1-3H3,(H,27,30)(H2,25,31,32)/b26-14-.

What are the key properties of 1-(4-sulfamoylphenyl)-5-thiophen-2-yl-N-[(Z)-(3,4,5-trimethoxyphenyl)methylideneamino]pyrazole-3-carboxamide?

1-(4-sulfamoylphenyl)-5-thiophen-2-yl-N-[(Z)-(3,4,5-trimethoxyphenyl)methylideneamino]pyrazole-3-carboxamide has a molecular weight of 541.61 g/mol, XLogP of 3.04, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4-sulfamoylphenyl)-5-thiophen-2-yl-N-[(Z)-(3,4,5-trimethoxyphenyl)methylideneamino]pyrazole-3-carboxamide is sourced from PubChem (CID 164618454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).