4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-[2-(thiophen-3-ylmethylsulfanyl)phenyl]benzamide

C24H22N4O3S2 — CID 16960648

About 4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-[2-(thiophen-3-ylmethylsulfanyl)phenyl]benzamide

4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-[2-(thiophen-3-ylmethylsulfanyl)phenyl]benzamide (PubChem CID 16960648) has the molecular formula C24H22N4O3S2 and a molecular weight of 478.60 g/mol. Its IUPAC name is 4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-[2-(thiophen-3-ylmethylsulfanyl)phenyl]benzamide.

Molecular Properties

• Compound Name: 4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-[2-(thiophen-3-ylmethylsulfanyl)phenyl]benzamide
• PubChem CID: 16960648
• Molecular Formula: C24H22N4O3S2
• Molecular Weight: 478.60 g/mol
• Exact Mass: 478.11
• IUPAC Name: 4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-[2-(thiophen-3-ylmethylsulfanyl)phenyl]benzamide
• SMILES: Cc1nn(Cc2ccc(C(=O)Nc3ccccc3SCc3ccsc3)cc2)c(C)c1[N+](=O)[O-]
• InChI: InChI=1S/C24H22N4O3S2/c1-16-23(28(30)31)17(2)27(26-16)13-18-7-9-20(10-8-18)24(29)25-21-5-3-4-6-22(21)33-15-19-11-12-32-14-19/h3-12,14H,13,15H2,1-2H3,(H,25,29)
• InChIKey: PBYSVRVEOOBBRD-UHFFFAOYSA-N
• XLogP: 6.06
• TPSA: 90.06 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	478.60
LogP ≤ 5	6.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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-[2-(thiophen-3-ylmethylsulfanyl)phenyl]benzamide?

The IUPAC name of 4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-[2-(thiophen-3-ylmethylsulfanyl)phenyl]benzamide (CID 16960648) is 4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-[2-(thiophen-3-ylmethylsulfanyl)phenyl]benzamide.

What is the SMILES notation for 4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-[2-(thiophen-3-ylmethylsulfanyl)phenyl]benzamide?

The canonical SMILES for 4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-[2-(thiophen-3-ylmethylsulfanyl)phenyl]benzamide is Cc1nn(Cc2ccc(C(=O)Nc3ccccc3SCc3ccsc3)cc2)c(C)c1[N+](=O)[O-].

What is the InChIKey of 4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-[2-(thiophen-3-ylmethylsulfanyl)phenyl]benzamide?

The InChIKey is PBYSVRVEOOBBRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N4O3S2/c1-16-23(28(30)31)17(2)27(26-16)13-18-7-9-20(10-8-18)24(29)25-21-5-3-4-6-22(21)33-15-19-11-12-32-14-19/h3-12,14H,13,15H2,1-2H3,(H,25,29).

What are the key properties of 4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-[2-(thiophen-3-ylmethylsulfanyl)phenyl]benzamide?

4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-[2-(thiophen-3-ylmethylsulfanyl)phenyl]benzamide has a molecular weight of 478.60 g/mol, XLogP of 6.06, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-[2-(thiophen-3-ylmethylsulfanyl)phenyl]benzamide is sourced from PubChem (CID 16960648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).