2-[2-nitro-4-(2,4,4-trimethylpentan-2-yl)phenoxy]-N-[(5-phenyl-1H-pyrazol-4-yl)methylideneamino]acetamide

C26H31N5O4 — CID 2318401

About 2-[2-nitro-4-(2,4,4-trimethylpentan-2-yl)phenoxy]-N-[(5-phenyl-1H-pyrazol-4-yl)methylideneamino]acetamide

2-[2-nitro-4-(2,4,4-trimethylpentan-2-yl)phenoxy]-N-[(5-phenyl-1H-pyrazol-4-yl)methylideneamino]acetamide (PubChem CID 2318401) has the molecular formula C26H31N5O4 and a molecular weight of 477.57 g/mol. Its IUPAC name is 2-[2-nitro-4-(2,4,4-trimethylpentan-2-yl)phenoxy]-N-[(5-phenyl-1H-pyrazol-4-yl)methylideneamino]acetamide.

Molecular Properties

• Compound Name: 2-[2-nitro-4-(2,4,4-trimethylpentan-2-yl)phenoxy]-N-[(5-phenyl-1H-pyrazol-4-yl)methylideneamino]acetamide
• PubChem CID: 2318401
• Molecular Formula: C26H31N5O4
• Molecular Weight: 477.57 g/mol
• Exact Mass: 477.24
• IUPAC Name: 2-[2-nitro-4-(2,4,4-trimethylpentan-2-yl)phenoxy]-N-[(5-phenyl-1H-pyrazol-4-yl)methylideneamino]acetamide
• SMILES: CC(C)(C)CC(C)(C)c1ccc(OCC(=O)NN=Cc2cn[nH]c2-c2ccccc2)c([N+](=O)[O-])c1
• InChI: InChI=1S/C26H31N5O4/c1-25(2,3)17-26(4,5)20-11-12-22(21(13-20)31(33)34)35-16-23(32)29-27-14-19-15-28-30-24(19)18-9-7-6-8-10-18/h6-15H,16-17H2,1-5H3,(H,28,30)(H,29,32)
• InChIKey: WJOCGVAICHNVSQ-UHFFFAOYSA-N
• XLogP: 5.23
• TPSA: 122.51 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	477.57
LogP ≤ 5	5.23
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', '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 2-[2-nitro-4-(2,4,4-trimethylpentan-2-yl)phenoxy]-N-[(5-phenyl-1H-pyrazol-4-yl)methylideneamino]acetamide?

The IUPAC name of 2-[2-nitro-4-(2,4,4-trimethylpentan-2-yl)phenoxy]-N-[(5-phenyl-1H-pyrazol-4-yl)methylideneamino]acetamide (CID 2318401) is 2-[2-nitro-4-(2,4,4-trimethylpentan-2-yl)phenoxy]-N-[(5-phenyl-1H-pyrazol-4-yl)methylideneamino]acetamide.

What is the SMILES notation for 2-[2-nitro-4-(2,4,4-trimethylpentan-2-yl)phenoxy]-N-[(5-phenyl-1H-pyrazol-4-yl)methylideneamino]acetamide?

The canonical SMILES for 2-[2-nitro-4-(2,4,4-trimethylpentan-2-yl)phenoxy]-N-[(5-phenyl-1H-pyrazol-4-yl)methylideneamino]acetamide is CC(C)(C)CC(C)(C)c1ccc(OCC(=O)NN=Cc2cn[nH]c2-c2ccccc2)c([N+](=O)[O-])c1.

What is the InChIKey of 2-[2-nitro-4-(2,4,4-trimethylpentan-2-yl)phenoxy]-N-[(5-phenyl-1H-pyrazol-4-yl)methylideneamino]acetamide?

The InChIKey is WJOCGVAICHNVSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N5O4/c1-25(2,3)17-26(4,5)20-11-12-22(21(13-20)31(33)34)35-16-23(32)29-27-14-19-15-28-30-24(19)18-9-7-6-8-10-18/h6-15H,16-17H2,1-5H3,(H,28,30)(H,29,32).

What are the key properties of 2-[2-nitro-4-(2,4,4-trimethylpentan-2-yl)phenoxy]-N-[(5-phenyl-1H-pyrazol-4-yl)methylideneamino]acetamide?

2-[2-nitro-4-(2,4,4-trimethylpentan-2-yl)phenoxy]-N-[(5-phenyl-1H-pyrazol-4-yl)methylideneamino]acetamide has a molecular weight of 477.57 g/mol, XLogP of 5.23, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-nitro-4-(2,4,4-trimethylpentan-2-yl)phenoxy]-N-[(5-phenyl-1H-pyrazol-4-yl)methylideneamino]acetamide is sourced from PubChem (CID 2318401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).