2-(4-bromo-5-methyl-2-propan-2-ylphenoxy)-N-[(Z)-[3-(3-methylphenyl)-1-phenylpyrazol-4-yl]methylideneamino]acetamide

C29H29BrN4O2 — CID 6068870

About 2-(4-bromo-5-methyl-2-propan-2-ylphenoxy)-N-[(Z)-[3-(3-methylphenyl)-1-phenylpyrazol-4-yl]methylideneamino]acetamide

2-(4-bromo-5-methyl-2-propan-2-ylphenoxy)-N-[(Z)-[3-(3-methylphenyl)-1-phenylpyrazol-4-yl]methylideneamino]acetamide (PubChem CID 6068870) has the molecular formula C29H29BrN4O2 and a molecular weight of 545.48 g/mol. Its IUPAC name is 2-(4-bromo-5-methyl-2-propan-2-ylphenoxy)-N-[(Z)-[3-(3-methylphenyl)-1-phenylpyrazol-4-yl]methylideneamino]acetamide.

Molecular Properties

• Compound Name: 2-(4-bromo-5-methyl-2-propan-2-ylphenoxy)-N-[(Z)-[3-(3-methylphenyl)-1-phenylpyrazol-4-yl]methylideneamino]acetamide
• PubChem CID: 6068870
• Molecular Formula: C29H29BrN4O2
• Molecular Weight: 545.48 g/mol
• Exact Mass: 544.15
• IUPAC Name: 2-(4-bromo-5-methyl-2-propan-2-ylphenoxy)-N-[(Z)-[3-(3-methylphenyl)-1-phenylpyrazol-4-yl]methylideneamino]acetamide
• SMILES: Cc1cccc(-c2nn(-c3ccccc3)cc2/C=N\NC(=O)COc2cc(C)c(Br)cc2C(C)C)c1
• InChI: InChI=1S/C29H29BrN4O2/c1-19(2)25-15-26(30)21(4)14-27(25)36-18-28(35)32-31-16-23-17-34(24-11-6-5-7-12-24)33-29(23)22-10-8-9-20(3)13-22/h5-17,19H,18H2,1-4H3,(H,32,35)/b31-16-
• InChIKey: PQGDMBRBGHMZJZ-ACXHZZMFSA-N
• XLogP: 6.57
• TPSA: 68.51 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	545.48
LogP ≤ 5	6.57
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-5-methyl-2-propan-2-ylphenoxy)-N-[(Z)-[3-(3-methylphenyl)-1-phenylpyrazol-4-yl]methylideneamino]acetamide?

The IUPAC name of 2-(4-bromo-5-methyl-2-propan-2-ylphenoxy)-N-[(Z)-[3-(3-methylphenyl)-1-phenylpyrazol-4-yl]methylideneamino]acetamide (CID 6068870) is 2-(4-bromo-5-methyl-2-propan-2-ylphenoxy)-N-[(Z)-[3-(3-methylphenyl)-1-phenylpyrazol-4-yl]methylideneamino]acetamide.

What is the SMILES notation for 2-(4-bromo-5-methyl-2-propan-2-ylphenoxy)-N-[(Z)-[3-(3-methylphenyl)-1-phenylpyrazol-4-yl]methylideneamino]acetamide?

The canonical SMILES for 2-(4-bromo-5-methyl-2-propan-2-ylphenoxy)-N-[(Z)-[3-(3-methylphenyl)-1-phenylpyrazol-4-yl]methylideneamino]acetamide is Cc1cccc(-c2nn(-c3ccccc3)cc2/C=N\NC(=O)COc2cc(C)c(Br)cc2C(C)C)c1.

What is the InChIKey of 2-(4-bromo-5-methyl-2-propan-2-ylphenoxy)-N-[(Z)-[3-(3-methylphenyl)-1-phenylpyrazol-4-yl]methylideneamino]acetamide?

The InChIKey is PQGDMBRBGHMZJZ-ACXHZZMFSA-N. The full InChI is InChI=1S/C29H29BrN4O2/c1-19(2)25-15-26(30)21(4)14-27(25)36-18-28(35)32-31-16-23-17-34(24-11-6-5-7-12-24)33-29(23)22-10-8-9-20(3)13-22/h5-17,19H,18H2,1-4H3,(H,32,35)/b31-16-.

What are the key properties of 2-(4-bromo-5-methyl-2-propan-2-ylphenoxy)-N-[(Z)-[3-(3-methylphenyl)-1-phenylpyrazol-4-yl]methylideneamino]acetamide?

2-(4-bromo-5-methyl-2-propan-2-ylphenoxy)-N-[(Z)-[3-(3-methylphenyl)-1-phenylpyrazol-4-yl]methylideneamino]acetamide has a molecular weight of 545.48 g/mol, XLogP of 6.57, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-bromo-5-methyl-2-propan-2-ylphenoxy)-N-[(Z)-[3-(3-methylphenyl)-1-phenylpyrazol-4-yl]methylideneamino]acetamide is sourced from PubChem (CID 6068870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).