N-(1-benzyl-3,5-dimethylpyrazol-4-yl)-4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzamide

C25H26N6O3 — CID 19335845

About N-(1-benzyl-3,5-dimethylpyrazol-4-yl)-4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzamide

N-(1-benzyl-3,5-dimethylpyrazol-4-yl)-4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzamide (PubChem CID 19335845) has the molecular formula C25H26N6O3 and a molecular weight of 458.52 g/mol. Its IUPAC name is N-(1-benzyl-3,5-dimethylpyrazol-4-yl)-4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzamide.

Molecular Properties

• Compound Name: N-(1-benzyl-3,5-dimethylpyrazol-4-yl)-4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzamide
• PubChem CID: 19335845
• Molecular Formula: C25H26N6O3
• Molecular Weight: 458.52 g/mol
• Exact Mass: 458.21
• IUPAC Name: N-(1-benzyl-3,5-dimethylpyrazol-4-yl)-4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzamide
• SMILES: Cc1nn(Cc2ccccc2)c(C)c1NC(=O)c1ccc(Cn2nc(C)c([N+](=O)[O-])c2C)cc1
• InChI: InChI=1S/C25H26N6O3/c1-16-23(18(3)29(27-16)14-20-8-6-5-7-9-20)26-25(32)22-12-10-21(11-13-22)15-30-19(4)24(31(33)34)17(2)28-30/h5-13H,14-15H2,1-4H3,(H,26,32)
• InChIKey: HUVVZUOMXKQKPT-UHFFFAOYSA-N
• XLogP: 4.57
• TPSA: 107.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	458.52
LogP ≤ 5	4.57
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 N-(1-benzyl-3,5-dimethylpyrazol-4-yl)-4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzamide?

The IUPAC name of N-(1-benzyl-3,5-dimethylpyrazol-4-yl)-4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzamide (CID 19335845) is N-(1-benzyl-3,5-dimethylpyrazol-4-yl)-4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzamide.

What is the SMILES notation for N-(1-benzyl-3,5-dimethylpyrazol-4-yl)-4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzamide?

The canonical SMILES for N-(1-benzyl-3,5-dimethylpyrazol-4-yl)-4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzamide is Cc1nn(Cc2ccccc2)c(C)c1NC(=O)c1ccc(Cn2nc(C)c([N+](=O)[O-])c2C)cc1.

What is the InChIKey of N-(1-benzyl-3,5-dimethylpyrazol-4-yl)-4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzamide?

The InChIKey is HUVVZUOMXKQKPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N6O3/c1-16-23(18(3)29(27-16)14-20-8-6-5-7-9-20)26-25(32)22-12-10-21(11-13-22)15-30-19(4)24(31(33)34)17(2)28-30/h5-13H,14-15H2,1-4H3,(H,26,32).

What are the key properties of N-(1-benzyl-3,5-dimethylpyrazol-4-yl)-4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzamide?

N-(1-benzyl-3,5-dimethylpyrazol-4-yl)-4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzamide has a molecular weight of 458.52 g/mol, XLogP of 4.57, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(1-benzyl-3,5-dimethylpyrazol-4-yl)-4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzamide is sourced from PubChem (CID 19335845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).