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

C25H25BrClFN6O3 — CID 19336037

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

2-[3-(4-bromo-3-nitropyrazol-1-yl)-1-adamantyl]-N-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-4-yl]acetamide (PubChem CID 19336037) has the molecular formula C25H25BrClFN6O3 and a molecular weight of 591.87 g/mol. Its IUPAC name is 2-[3-(4-bromo-3-nitropyrazol-1-yl)-1-adamantyl]-N-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-4-yl]acetamide.

Molecular Properties

• Compound Name: 2-[3-(4-bromo-3-nitropyrazol-1-yl)-1-adamantyl]-N-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-4-yl]acetamide
• PubChem CID: 19336037
• Molecular Formula: C25H25BrClFN6O3
• Molecular Weight: 591.87 g/mol
• Exact Mass: 590.08
• IUPAC Name: 2-[3-(4-bromo-3-nitropyrazol-1-yl)-1-adamantyl]-N-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-4-yl]acetamide
• SMILES: O=C(CC12CC3CC(C1)CC(n1cc(Br)c([N+](=O)[O-])n1)(C3)C2)Nc1cnn(Cc2ccc(F)cc2Cl)c1
• InChI: InChI=1S/C25H25BrClFN6O3/c26-20-13-33(31-23(20)34(36)37)25-7-15-3-16(8-25)6-24(5-15,14-25)9-22(35)30-19-10-29-32(12-19)11-17-1-2-18(28)4-21(17)27/h1-2,4,10,12-13,15-16H,3,5-9,11,14H2,(H,30,35)
• InChIKey: RDGNYDGYWISWDB-UHFFFAOYSA-N
• XLogP: 5.92
• TPSA: 107.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	591.87
LogP ≤ 5	5.92
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-[(2-chloro-4-fluorophenyl)methyl]pyrazol-4-yl]acetamide?

The IUPAC name of 2-[3-(4-bromo-3-nitropyrazol-1-yl)-1-adamantyl]-N-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-4-yl]acetamide (CID 19336037) is 2-[3-(4-bromo-3-nitropyrazol-1-yl)-1-adamantyl]-N-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-4-yl]acetamide.

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

The canonical SMILES for 2-[3-(4-bromo-3-nitropyrazol-1-yl)-1-adamantyl]-N-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-4-yl]acetamide is O=C(CC12CC3CC(C1)CC(n1cc(Br)c([N+](=O)[O-])n1)(C3)C2)Nc1cnn(Cc2ccc(F)cc2Cl)c1.

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

The InChIKey is RDGNYDGYWISWDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25BrClFN6O3/c26-20-13-33(31-23(20)34(36)37)25-7-15-3-16(8-25)6-24(5-15,14-25)9-22(35)30-19-10-29-32(12-19)11-17-1-2-18(28)4-21(17)27/h1-2,4,10,12-13,15-16H,3,5-9,11,14H2,(H,30,35).

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

2-[3-(4-bromo-3-nitropyrazol-1-yl)-1-adamantyl]-N-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-4-yl]acetamide has a molecular weight of 591.87 g/mol, XLogP of 5.92, 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-[(2-chloro-4-fluorophenyl)methyl]pyrazol-4-yl]acetamide is sourced from PubChem (CID 19336037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).