2-[3-(4-bromo-3-nitropyrazol-1-yl)-1-adamantyl]-N-[1-[(3,4-diethoxyphenyl)methyl]pyrazol-4-yl]acetamide

C29H35BrN6O5 — CID 19338485

About 2-[3-(4-bromo-3-nitropyrazol-1-yl)-1-adamantyl]-N-[1-[(3,4-diethoxyphenyl)methyl]pyrazol-4-yl]acetamide

2-[3-(4-bromo-3-nitropyrazol-1-yl)-1-adamantyl]-N-[1-[(3,4-diethoxyphenyl)methyl]pyrazol-4-yl]acetamide (PubChem CID 19338485) has the molecular formula C29H35BrN6O5 and a molecular weight of 627.54 g/mol. Its IUPAC name is 2-[3-(4-bromo-3-nitropyrazol-1-yl)-1-adamantyl]-N-[1-[(3,4-diethoxyphenyl)methyl]pyrazol-4-yl]acetamide.

Molecular Properties

• Compound Name: 2-[3-(4-bromo-3-nitropyrazol-1-yl)-1-adamantyl]-N-[1-[(3,4-diethoxyphenyl)methyl]pyrazol-4-yl]acetamide
• PubChem CID: 19338485
• Molecular Formula: C29H35BrN6O5
• Molecular Weight: 627.54 g/mol
• Exact Mass: 626.19
• IUPAC Name: 2-[3-(4-bromo-3-nitropyrazol-1-yl)-1-adamantyl]-N-[1-[(3,4-diethoxyphenyl)methyl]pyrazol-4-yl]acetamide
• SMILES: CCOc1ccc(Cn2cc(NC(=O)CC34CC5CC(C3)CC(n3cc(Br)c([N+](=O)[O-])n3)(C5)C4)cn2)cc1OCC
• InChI: InChI=1S/C29H35BrN6O5/c1-3-40-24-6-5-19(8-25(24)41-4-2)15-34-16-22(14-31-34)32-26(37)13-28-9-20-7-21(10-28)12-29(11-20,18-28)35-17-23(30)27(33-35)36(38)39/h5-6,8,14,16-17,20-21H,3-4,7,9-13,15,18H2,1-2H3,(H,32,37)
• InChIKey: VKMVIIPTNCFQCJ-UHFFFAOYSA-N
• XLogP: 5.92
• TPSA: 126.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	627.54
LogP ≤ 5	5.92
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

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 2-[3-(4-bromo-3-nitropyrazol-1-yl)-1-adamantyl]-N-[1-[(3,4-diethoxyphenyl)methyl]pyrazol-4-yl]acetamide?

The IUPAC name of 2-[3-(4-bromo-3-nitropyrazol-1-yl)-1-adamantyl]-N-[1-[(3,4-diethoxyphenyl)methyl]pyrazol-4-yl]acetamide (CID 19338485) is 2-[3-(4-bromo-3-nitropyrazol-1-yl)-1-adamantyl]-N-[1-[(3,4-diethoxyphenyl)methyl]pyrazol-4-yl]acetamide.

What is the SMILES notation for 2-[3-(4-bromo-3-nitropyrazol-1-yl)-1-adamantyl]-N-[1-[(3,4-diethoxyphenyl)methyl]pyrazol-4-yl]acetamide?

The canonical SMILES for 2-[3-(4-bromo-3-nitropyrazol-1-yl)-1-adamantyl]-N-[1-[(3,4-diethoxyphenyl)methyl]pyrazol-4-yl]acetamide is CCOc1ccc(Cn2cc(NC(=O)CC34CC5CC(C3)CC(n3cc(Br)c([N+](=O)[O-])n3)(C5)C4)cn2)cc1OCC.

What is the InChIKey of 2-[3-(4-bromo-3-nitropyrazol-1-yl)-1-adamantyl]-N-[1-[(3,4-diethoxyphenyl)methyl]pyrazol-4-yl]acetamide?

The InChIKey is VKMVIIPTNCFQCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35BrN6O5/c1-3-40-24-6-5-19(8-25(24)41-4-2)15-34-16-22(14-31-34)32-26(37)13-28-9-20-7-21(10-28)12-29(11-20,18-28)35-17-23(30)27(33-35)36(38)39/h5-6,8,14,16-17,20-21H,3-4,7,9-13,15,18H2,1-2H3,(H,32,37).

What are the key properties of 2-[3-(4-bromo-3-nitropyrazol-1-yl)-1-adamantyl]-N-[1-[(3,4-diethoxyphenyl)methyl]pyrazol-4-yl]acetamide?

2-[3-(4-bromo-3-nitropyrazol-1-yl)-1-adamantyl]-N-[1-[(3,4-diethoxyphenyl)methyl]pyrazol-4-yl]acetamide has a molecular weight of 627.54 g/mol, XLogP of 5.92, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-(4-bromo-3-nitropyrazol-1-yl)-1-adamantyl]-N-[1-[(3,4-diethoxyphenyl)methyl]pyrazol-4-yl]acetamide is sourced from PubChem (CID 19338485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).