4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-(4-imidazo[2,1-b][1,3]thiazol-6-ylphenyl)benzamide

C24H20N6O3S — CID 37039186

About 4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-(4-imidazo[2,1-b][1,3]thiazol-6-ylphenyl)benzamide

4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-(4-imidazo[2,1-b][1,3]thiazol-6-ylphenyl)benzamide (PubChem CID 37039186) has the molecular formula C24H20N6O3S and a molecular weight of 472.53 g/mol. Its IUPAC name is 4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-(4-imidazo[2,1-b][1,3]thiazol-6-ylphenyl)benzamide.

Molecular Properties

• Compound Name: 4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-(4-imidazo[2,1-b][1,3]thiazol-6-ylphenyl)benzamide
• PubChem CID: 37039186
• Molecular Formula: C24H20N6O3S
• Molecular Weight: 472.53 g/mol
• Exact Mass: 472.13
• IUPAC Name: 4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-(4-imidazo[2,1-b][1,3]thiazol-6-ylphenyl)benzamide
• SMILES: Cc1nn(Cc2ccc(C(=O)Nc3ccc(-c4cn5ccsc5n4)cc3)cc2)c(C)c1[N+](=O)[O-]
• InChI: InChI=1S/C24H20N6O3S/c1-15-22(30(32)33)16(2)29(27-15)13-17-3-5-19(6-4-17)23(31)25-20-9-7-18(8-10-20)21-14-28-11-12-34-24(28)26-21/h3-12,14H,13H2,1-2H3,(H,25,31)
• InChIKey: QOXJPGIHECDGPH-UHFFFAOYSA-N
• XLogP: 5.08
• TPSA: 107.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	472.53
LogP ≤ 5	5.08
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-(4-imidazo[2,1-b][1,3]thiazol-6-ylphenyl)benzamide?

The IUPAC name of 4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-(4-imidazo[2,1-b][1,3]thiazol-6-ylphenyl)benzamide (CID 37039186) is 4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-(4-imidazo[2,1-b][1,3]thiazol-6-ylphenyl)benzamide.

What is the SMILES notation for 4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-(4-imidazo[2,1-b][1,3]thiazol-6-ylphenyl)benzamide?

The canonical SMILES for 4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-(4-imidazo[2,1-b][1,3]thiazol-6-ylphenyl)benzamide is Cc1nn(Cc2ccc(C(=O)Nc3ccc(-c4cn5ccsc5n4)cc3)cc2)c(C)c1[N+](=O)[O-].

What is the InChIKey of 4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-(4-imidazo[2,1-b][1,3]thiazol-6-ylphenyl)benzamide?

The InChIKey is QOXJPGIHECDGPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20N6O3S/c1-15-22(30(32)33)16(2)29(27-15)13-17-3-5-19(6-4-17)23(31)25-20-9-7-18(8-10-20)21-14-28-11-12-34-24(28)26-21/h3-12,14H,13H2,1-2H3,(H,25,31).

What are the key properties of 4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-(4-imidazo[2,1-b][1,3]thiazol-6-ylphenyl)benzamide?

4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-(4-imidazo[2,1-b][1,3]thiazol-6-ylphenyl)benzamide has a molecular weight of 472.53 g/mol, XLogP of 5.08, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-(4-imidazo[2,1-b][1,3]thiazol-6-ylphenyl)benzamide is sourced from PubChem (CID 37039186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).