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

C26H27Cl2FN6O3 — CID 19336039

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

N-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-4-yl]-2-[3-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-1-adamantyl]acetamide (PubChem CID 19336039) has the molecular formula C26H27Cl2FN6O3 and a molecular weight of 561.45 g/mol. Its IUPAC name is N-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-4-yl]-2-[3-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-1-adamantyl]acetamide.

Molecular Properties

• Compound Name: N-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-4-yl]-2-[3-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-1-adamantyl]acetamide
• PubChem CID: 19336039
• Molecular Formula: C26H27Cl2FN6O3
• Molecular Weight: 561.45 g/mol
• Exact Mass: 560.15
• IUPAC Name: N-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-4-yl]-2-[3-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-1-adamantyl]acetamide
• SMILES: Cc1c(Cl)c([N+](=O)[O-])nn1C12CC3CC(CC(CC(=O)Nc4cnn(Cc5ccc(F)cc5Cl)c4)(C3)C1)C2
• InChI: InChI=1S/C26H27Cl2FN6O3/c1-15-23(28)24(35(37)38)32-34(15)26-8-16-4-17(9-26)7-25(6-16,14-26)10-22(36)31-20-11-30-33(13-20)12-18-2-3-19(29)5-21(18)27/h2-3,5,11,13,16-17H,4,6-10,12,14H2,1H3,(H,31,36)
• InChIKey: FDSKDOZPLGPKJN-UHFFFAOYSA-N
• XLogP: 6.11
• TPSA: 107.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	561.45
LogP ≤ 5	6.11
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 N-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-4-yl]-2-[3-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-1-adamantyl]acetamide?

The IUPAC name of N-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-4-yl]-2-[3-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-1-adamantyl]acetamide (CID 19336039) is N-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-4-yl]-2-[3-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-1-adamantyl]acetamide.

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

The canonical SMILES for N-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-4-yl]-2-[3-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-1-adamantyl]acetamide is Cc1c(Cl)c([N+](=O)[O-])nn1C12CC3CC(CC(CC(=O)Nc4cnn(Cc5ccc(F)cc5Cl)c4)(C3)C1)C2.

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

The InChIKey is FDSKDOZPLGPKJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27Cl2FN6O3/c1-15-23(28)24(35(37)38)32-34(15)26-8-16-4-17(9-26)7-25(6-16,14-26)10-22(36)31-20-11-30-33(13-20)12-18-2-3-19(29)5-21(18)27/h2-3,5,11,13,16-17H,4,6-10,12,14H2,1H3,(H,31,36).

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

N-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-4-yl]-2-[3-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-1-adamantyl]acetamide has a molecular weight of 561.45 g/mol, XLogP of 6.11, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-4-yl]-2-[3-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-1-adamantyl]acetamide is sourced from PubChem (CID 19336039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).