2-[3-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-1-adamantyl]-1-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]ethanone

C27H33ClFN5O3 — CID 19327403

About 2-[3-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-1-adamantyl]-1-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]ethanone

2-[3-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-1-adamantyl]-1-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]ethanone (PubChem CID 19327403) has the molecular formula C27H33ClFN5O3 and a molecular weight of 530.04 g/mol. Its IUPAC name is 2-[3-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-1-adamantyl]-1-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]ethanone.

Molecular Properties

• Compound Name: 2-[3-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-1-adamantyl]-1-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]ethanone
• PubChem CID: 19327403
• Molecular Formula: C27H33ClFN5O3
• Molecular Weight: 530.04 g/mol
• Exact Mass: 529.23
• IUPAC Name: 2-[3-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-1-adamantyl]-1-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]ethanone
• SMILES: Cc1c(Cl)c([N+](=O)[O-])nn1C12CC3CC(CC(CC(=O)N4CCN(Cc5ccccc5F)CC4)(C3)C1)C2
• InChI: InChI=1S/C27H33ClFN5O3/c1-18-24(28)25(34(36)37)30-33(18)27-13-19-10-20(14-27)12-26(11-19,17-27)15-23(35)32-8-6-31(7-9-32)16-21-4-2-3-5-22(21)29/h2-5,19-20H,6-17H2,1H3
• InChIKey: SNUIORVTOGXEMJ-UHFFFAOYSA-N
• XLogP: 4.92
• TPSA: 84.51 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	530.04
LogP ≤ 5	4.92
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

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-chloro-5-methyl-3-nitropyrazol-1-yl)-1-adamantyl]-1-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]ethanone?

The IUPAC name of 2-[3-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-1-adamantyl]-1-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]ethanone (CID 19327403) is 2-[3-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-1-adamantyl]-1-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]ethanone.

What is the SMILES notation for 2-[3-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-1-adamantyl]-1-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]ethanone?

The canonical SMILES for 2-[3-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-1-adamantyl]-1-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]ethanone is Cc1c(Cl)c([N+](=O)[O-])nn1C12CC3CC(CC(CC(=O)N4CCN(Cc5ccccc5F)CC4)(C3)C1)C2.

What is the InChIKey of 2-[3-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-1-adamantyl]-1-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]ethanone?

The InChIKey is SNUIORVTOGXEMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33ClFN5O3/c1-18-24(28)25(34(36)37)30-33(18)27-13-19-10-20(14-27)12-26(11-19,17-27)15-23(35)32-8-6-31(7-9-32)16-21-4-2-3-5-22(21)29/h2-5,19-20H,6-17H2,1H3.

What are the key properties of 2-[3-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-1-adamantyl]-1-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]ethanone?

2-[3-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-1-adamantyl]-1-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]ethanone has a molecular weight of 530.04 g/mol, XLogP of 4.92, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-1-adamantyl]-1-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 19327403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).