2-[3-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-1-adamantyl]-N-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]acetamide

C26H28ClFN6O3 — CID 19336477

About 2-[3-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-1-adamantyl]-N-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]acetamide

2-[3-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-1-adamantyl]-N-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]acetamide (PubChem CID 19336477) has the molecular formula C26H28ClFN6O3 and a molecular weight of 527.00 g/mol. Its IUPAC name is 2-[3-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-1-adamantyl]-N-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]acetamide.

Molecular Properties

• Compound Name: 2-[3-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-1-adamantyl]-N-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]acetamide
• PubChem CID: 19336477
• Molecular Formula: C26H28ClFN6O3
• Molecular Weight: 527.00 g/mol
• Exact Mass: 526.19
• IUPAC Name: 2-[3-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-1-adamantyl]-N-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]acetamide
• SMILES: Cc1c(Cl)c([N+](=O)[O-])nn1C12CC3CC(CC(CC(=O)Nc4cnn(Cc5cccc(F)c5)c4)(C3)C1)C2
• InChI: InChI=1S/C26H28ClFN6O3/c1-16-23(27)24(34(36)37)31-33(16)26-9-18-5-19(10-26)8-25(7-18,15-26)11-22(35)30-21-12-29-32(14-21)13-17-3-2-4-20(28)6-17/h2-4,6,12,14,18-19H,5,7-11,13,15H2,1H3,(H,30,35)
• InChIKey: JXVCGELLDVACQN-UHFFFAOYSA-N
• XLogP: 5.46
• 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	527.00
LogP ≤ 5	5.46
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-chloro-5-methyl-3-nitropyrazol-1-yl)-1-adamantyl]-N-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]acetamide?

The IUPAC name of 2-[3-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-1-adamantyl]-N-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]acetamide (CID 19336477) is 2-[3-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-1-adamantyl]-N-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]acetamide.

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

The canonical SMILES for 2-[3-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-1-adamantyl]-N-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]acetamide is Cc1c(Cl)c([N+](=O)[O-])nn1C12CC3CC(CC(CC(=O)Nc4cnn(Cc5cccc(F)c5)c4)(C3)C1)C2.

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

The InChIKey is JXVCGELLDVACQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28ClFN6O3/c1-16-23(27)24(34(36)37)31-33(16)26-9-18-5-19(10-26)8-25(7-18,15-26)11-22(35)30-21-12-29-32(14-21)13-17-3-2-4-20(28)6-17/h2-4,6,12,14,18-19H,5,7-11,13,15H2,1H3,(H,30,35).

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

2-[3-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-1-adamantyl]-N-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]acetamide has a molecular weight of 527.00 g/mol, XLogP of 5.46, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-1-adamantyl]-N-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]acetamide is sourced from PubChem (CID 19336477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).