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

C25H26BrFN6O3 — CID 19404891

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

2-[3-(4-bromo-3-nitropyrazol-1-yl)-1-adamantyl]-N-[1-[(3-fluorophenyl)methyl]pyrazol-3-yl]acetamide (PubChem CID 19404891) has the molecular formula C25H26BrFN6O3 and a molecular weight of 557.42 g/mol. Its IUPAC name is 2-[3-(4-bromo-3-nitropyrazol-1-yl)-1-adamantyl]-N-[1-[(3-fluorophenyl)methyl]pyrazol-3-yl]acetamide.

Molecular Properties

• Compound Name: 2-[3-(4-bromo-3-nitropyrazol-1-yl)-1-adamantyl]-N-[1-[(3-fluorophenyl)methyl]pyrazol-3-yl]acetamide
• PubChem CID: 19404891
• Molecular Formula: C25H26BrFN6O3
• Molecular Weight: 557.42 g/mol
• Exact Mass: 556.12
• IUPAC Name: 2-[3-(4-bromo-3-nitropyrazol-1-yl)-1-adamantyl]-N-[1-[(3-fluorophenyl)methyl]pyrazol-3-yl]acetamide
• SMILES: O=C(CC12CC3CC(C1)CC(n1cc(Br)c([N+](=O)[O-])n1)(C3)C2)Nc1ccn(Cc2cccc(F)c2)n1
• InChI: InChI=1S/C25H26BrFN6O3/c26-20-14-32(30-23(20)33(35)36)25-10-17-6-18(11-25)9-24(8-17,15-25)12-22(34)28-21-4-5-31(29-21)13-16-2-1-3-19(27)7-16/h1-5,7,14,17-18H,6,8-13,15H2,(H,28,29,34)
• InChIKey: IWTSSOLSGBTFNM-UHFFFAOYSA-N
• XLogP: 5.26
• TPSA: 107.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	557.42
LogP ≤ 5	5.26
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 2-[3-(4-bromo-3-nitropyrazol-1-yl)-1-adamantyl]-N-[1-[(3-fluorophenyl)methyl]pyrazol-3-yl]acetamide?

The IUPAC name of 2-[3-(4-bromo-3-nitropyrazol-1-yl)-1-adamantyl]-N-[1-[(3-fluorophenyl)methyl]pyrazol-3-yl]acetamide (CID 19404891) is 2-[3-(4-bromo-3-nitropyrazol-1-yl)-1-adamantyl]-N-[1-[(3-fluorophenyl)methyl]pyrazol-3-yl]acetamide.

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

The canonical SMILES for 2-[3-(4-bromo-3-nitropyrazol-1-yl)-1-adamantyl]-N-[1-[(3-fluorophenyl)methyl]pyrazol-3-yl]acetamide is O=C(CC12CC3CC(C1)CC(n1cc(Br)c([N+](=O)[O-])n1)(C3)C2)Nc1ccn(Cc2cccc(F)c2)n1.

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

The InChIKey is IWTSSOLSGBTFNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26BrFN6O3/c26-20-14-32(30-23(20)33(35)36)25-10-17-6-18(11-25)9-24(8-17,15-25)12-22(34)28-21-4-5-31(29-21)13-16-2-1-3-19(27)7-16/h1-5,7,14,17-18H,6,8-13,15H2,(H,28,29,34).

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

2-[3-(4-bromo-3-nitropyrazol-1-yl)-1-adamantyl]-N-[1-[(3-fluorophenyl)methyl]pyrazol-3-yl]acetamide has a molecular weight of 557.42 g/mol, XLogP of 5.26, 7 rotatable bonds, 1 hydrogen bond donors, and 7 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-fluorophenyl)methyl]pyrazol-3-yl]acetamide is sourced from PubChem (CID 19404891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).