N-[3,5-dimethyl-1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-4-yl]-2-[3-(4-nitropyrazol-1-yl)-1-adamantyl]acetamide

C27H27F5N6O3 — CID 19402031

About N-[3,5-dimethyl-1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-4-yl]-2-[3-(4-nitropyrazol-1-yl)-1-adamantyl]acetamide

N-[3,5-dimethyl-1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-4-yl]-2-[3-(4-nitropyrazol-1-yl)-1-adamantyl]acetamide (PubChem CID 19402031) has the molecular formula C27H27F5N6O3 and a molecular weight of 578.54 g/mol. Its IUPAC name is N-[3,5-dimethyl-1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-4-yl]-2-[3-(4-nitropyrazol-1-yl)-1-adamantyl]acetamide.

Molecular Properties

• Compound Name: N-[3,5-dimethyl-1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-4-yl]-2-[3-(4-nitropyrazol-1-yl)-1-adamantyl]acetamide
• PubChem CID: 19402031
• Molecular Formula: C27H27F5N6O3
• Molecular Weight: 578.54 g/mol
• Exact Mass: 578.21
• IUPAC Name: N-[3,5-dimethyl-1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-4-yl]-2-[3-(4-nitropyrazol-1-yl)-1-adamantyl]acetamide
• SMILES: Cc1nn(Cc2c(F)c(F)c(F)c(F)c2F)c(C)c1NC(=O)CC12CC3CC(C1)CC(n1cc([N+](=O)[O-])cn1)(C3)C2
• InChI: InChI=1S/C27H27F5N6O3/c1-13-25(14(2)36(35-13)11-18-20(28)22(30)24(32)23(31)21(18)29)34-19(39)8-26-4-15-3-16(5-26)7-27(6-15,12-26)37-10-17(9-33-37)38(40)41/h9-10,15-16H,3-8,11-12H2,1-2H3,(H,34,39)
• InChIKey: AFTFELIZJQZRGG-UHFFFAOYSA-N
• XLogP: 5.67
• TPSA: 107.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	578.54
LogP ≤ 5	5.67
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'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-[3,5-dimethyl-1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-4-yl]-2-[3-(4-nitropyrazol-1-yl)-1-adamantyl]acetamide?

The IUPAC name of N-[3,5-dimethyl-1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-4-yl]-2-[3-(4-nitropyrazol-1-yl)-1-adamantyl]acetamide (CID 19402031) is N-[3,5-dimethyl-1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-4-yl]-2-[3-(4-nitropyrazol-1-yl)-1-adamantyl]acetamide.

What is the SMILES notation for N-[3,5-dimethyl-1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-4-yl]-2-[3-(4-nitropyrazol-1-yl)-1-adamantyl]acetamide?

The canonical SMILES for N-[3,5-dimethyl-1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-4-yl]-2-[3-(4-nitropyrazol-1-yl)-1-adamantyl]acetamide is Cc1nn(Cc2c(F)c(F)c(F)c(F)c2F)c(C)c1NC(=O)CC12CC3CC(C1)CC(n1cc([N+](=O)[O-])cn1)(C3)C2.

What is the InChIKey of N-[3,5-dimethyl-1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-4-yl]-2-[3-(4-nitropyrazol-1-yl)-1-adamantyl]acetamide?

The InChIKey is AFTFELIZJQZRGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27F5N6O3/c1-13-25(14(2)36(35-13)11-18-20(28)22(30)24(32)23(31)21(18)29)34-19(39)8-26-4-15-3-16(5-26)7-27(6-15,12-26)37-10-17(9-33-37)38(40)41/h9-10,15-16H,3-8,11-12H2,1-2H3,(H,34,39).

What are the key properties of N-[3,5-dimethyl-1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-4-yl]-2-[3-(4-nitropyrazol-1-yl)-1-adamantyl]acetamide?

N-[3,5-dimethyl-1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-4-yl]-2-[3-(4-nitropyrazol-1-yl)-1-adamantyl]acetamide has a molecular weight of 578.54 g/mol, XLogP of 5.67, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3,5-dimethyl-1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-4-yl]-2-[3-(4-nitropyrazol-1-yl)-1-adamantyl]acetamide is sourced from PubChem (CID 19402031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).