N-[1-[(4-bromophenoxy)methyl]pyrazol-4-yl]-3-[(4-methyl-2-nitrophenoxy)methyl]benzamide

C25H21BrN4O5 — CID 19408820

About N-[1-[(4-bromophenoxy)methyl]pyrazol-4-yl]-3-[(4-methyl-2-nitrophenoxy)methyl]benzamide

N-[1-[(4-bromophenoxy)methyl]pyrazol-4-yl]-3-[(4-methyl-2-nitrophenoxy)methyl]benzamide (PubChem CID 19408820) has the molecular formula C25H21BrN4O5 and a molecular weight of 537.37 g/mol. Its IUPAC name is N-[1-[(4-bromophenoxy)methyl]pyrazol-4-yl]-3-[(4-methyl-2-nitrophenoxy)methyl]benzamide.

Molecular Properties

• Compound Name: N-[1-[(4-bromophenoxy)methyl]pyrazol-4-yl]-3-[(4-methyl-2-nitrophenoxy)methyl]benzamide
• PubChem CID: 19408820
• Molecular Formula: C25H21BrN4O5
• Molecular Weight: 537.37 g/mol
• Exact Mass: 536.07
• IUPAC Name: N-[1-[(4-bromophenoxy)methyl]pyrazol-4-yl]-3-[(4-methyl-2-nitrophenoxy)methyl]benzamide
• SMILES: Cc1ccc(OCc2cccc(C(=O)Nc3cnn(COc4ccc(Br)cc4)c3)c2)c([N+](=O)[O-])c1
• InChI: InChI=1S/C25H21BrN4O5/c1-17-5-10-24(23(11-17)30(32)33)34-15-18-3-2-4-19(12-18)25(31)28-21-13-27-29(14-21)16-35-22-8-6-20(26)7-9-22/h2-14H,15-16H2,1H3,(H,28,31)
• InChIKey: INCIEFKWIXDDGD-UHFFFAOYSA-N
• XLogP: 5.73
• TPSA: 108.52 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	537.37
LogP ≤ 5	5.73
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-[(4-bromophenoxy)methyl]pyrazol-4-yl]-3-[(4-methyl-2-nitrophenoxy)methyl]benzamide?

The IUPAC name of N-[1-[(4-bromophenoxy)methyl]pyrazol-4-yl]-3-[(4-methyl-2-nitrophenoxy)methyl]benzamide (CID 19408820) is N-[1-[(4-bromophenoxy)methyl]pyrazol-4-yl]-3-[(4-methyl-2-nitrophenoxy)methyl]benzamide.

What is the SMILES notation for N-[1-[(4-bromophenoxy)methyl]pyrazol-4-yl]-3-[(4-methyl-2-nitrophenoxy)methyl]benzamide?

The canonical SMILES for N-[1-[(4-bromophenoxy)methyl]pyrazol-4-yl]-3-[(4-methyl-2-nitrophenoxy)methyl]benzamide is Cc1ccc(OCc2cccc(C(=O)Nc3cnn(COc4ccc(Br)cc4)c3)c2)c([N+](=O)[O-])c1.

What is the InChIKey of N-[1-[(4-bromophenoxy)methyl]pyrazol-4-yl]-3-[(4-methyl-2-nitrophenoxy)methyl]benzamide?

The InChIKey is INCIEFKWIXDDGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21BrN4O5/c1-17-5-10-24(23(11-17)30(32)33)34-15-18-3-2-4-19(12-18)25(31)28-21-13-27-29(14-21)16-35-22-8-6-20(26)7-9-22/h2-14H,15-16H2,1H3,(H,28,31).

What are the key properties of N-[1-[(4-bromophenoxy)methyl]pyrazol-4-yl]-3-[(4-methyl-2-nitrophenoxy)methyl]benzamide?

N-[1-[(4-bromophenoxy)methyl]pyrazol-4-yl]-3-[(4-methyl-2-nitrophenoxy)methyl]benzamide has a molecular weight of 537.37 g/mol, XLogP of 5.73, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[(4-bromophenoxy)methyl]pyrazol-4-yl]-3-[(4-methyl-2-nitrophenoxy)methyl]benzamide is sourced from PubChem (CID 19408820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).