N-[3-(4-bromo-3,5-dimethylpyrazol-1-yl)propyl]-2-methyl-3-(5-methyl-3-nitropyrazol-1-yl)propanamide

C16H23BrN6O3 — CID 19568366

About N-[3-(4-bromo-3,5-dimethylpyrazol-1-yl)propyl]-2-methyl-3-(5-methyl-3-nitropyrazol-1-yl)propanamide

N-[3-(4-bromo-3,5-dimethylpyrazol-1-yl)propyl]-2-methyl-3-(5-methyl-3-nitropyrazol-1-yl)propanamide (PubChem CID 19568366) has the molecular formula C16H23BrN6O3 and a molecular weight of 427.30 g/mol. Its IUPAC name is N-[3-(4-bromo-3,5-dimethylpyrazol-1-yl)propyl]-2-methyl-3-(5-methyl-3-nitropyrazol-1-yl)propanamide.

Molecular Properties

• Compound Name: N-[3-(4-bromo-3,5-dimethylpyrazol-1-yl)propyl]-2-methyl-3-(5-methyl-3-nitropyrazol-1-yl)propanamide
• PubChem CID: 19568366
• Molecular Formula: C16H23BrN6O3
• Molecular Weight: 427.30 g/mol
• Exact Mass: 426.10
• IUPAC Name: N-[3-(4-bromo-3,5-dimethylpyrazol-1-yl)propyl]-2-methyl-3-(5-methyl-3-nitropyrazol-1-yl)propanamide
• SMILES: Cc1nn(CCCNC(=O)C(C)Cn2nc([N+](=O)[O-])cc2C)c(C)c1Br
• InChI: InChI=1S/C16H23BrN6O3/c1-10(9-22-11(2)8-14(20-22)23(25)26)16(24)18-6-5-7-21-13(4)15(17)12(3)19-21/h8,10H,5-7,9H2,1-4H3,(H,18,24)
• InChIKey: WZSOJTMNNYRFKY-UHFFFAOYSA-N
• XLogP: 2.52
• TPSA: 107.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	427.30
LogP ≤ 5	2.52
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-[3-(4-bromo-3,5-dimethylpyrazol-1-yl)propyl]-2-methyl-3-(5-methyl-3-nitropyrazol-1-yl)propanamide?

The IUPAC name of N-[3-(4-bromo-3,5-dimethylpyrazol-1-yl)propyl]-2-methyl-3-(5-methyl-3-nitropyrazol-1-yl)propanamide (CID 19568366) is N-[3-(4-bromo-3,5-dimethylpyrazol-1-yl)propyl]-2-methyl-3-(5-methyl-3-nitropyrazol-1-yl)propanamide.

What is the SMILES notation for N-[3-(4-bromo-3,5-dimethylpyrazol-1-yl)propyl]-2-methyl-3-(5-methyl-3-nitropyrazol-1-yl)propanamide?

The canonical SMILES for N-[3-(4-bromo-3,5-dimethylpyrazol-1-yl)propyl]-2-methyl-3-(5-methyl-3-nitropyrazol-1-yl)propanamide is Cc1nn(CCCNC(=O)C(C)Cn2nc([N+](=O)[O-])cc2C)c(C)c1Br.

What is the InChIKey of N-[3-(4-bromo-3,5-dimethylpyrazol-1-yl)propyl]-2-methyl-3-(5-methyl-3-nitropyrazol-1-yl)propanamide?

The InChIKey is WZSOJTMNNYRFKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23BrN6O3/c1-10(9-22-11(2)8-14(20-22)23(25)26)16(24)18-6-5-7-21-13(4)15(17)12(3)19-21/h8,10H,5-7,9H2,1-4H3,(H,18,24).

What are the key properties of N-[3-(4-bromo-3,5-dimethylpyrazol-1-yl)propyl]-2-methyl-3-(5-methyl-3-nitropyrazol-1-yl)propanamide?

N-[3-(4-bromo-3,5-dimethylpyrazol-1-yl)propyl]-2-methyl-3-(5-methyl-3-nitropyrazol-1-yl)propanamide has a molecular weight of 427.30 g/mol, XLogP of 2.52, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-(4-bromo-3,5-dimethylpyrazol-1-yl)propyl]-2-methyl-3-(5-methyl-3-nitropyrazol-1-yl)propanamide is sourced from PubChem (CID 19568366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).