2-[3-(4-bromo-3-nitropyrazol-1-yl)-1-adamantyl]-N-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]acetamide

C23H28BrF3N6O3 — CID 19295706

IUPAC2-[3-(4-bromo-3-nitropyrazol-1-yl)-1-adamantyl]-N-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]acetamide
SMILESCc1cc(C(F)(F)F)nn1CCCNC(=O)CC12CC3CC(C1)CC(n1cc(Br)c([N+](=O)[O-])n1)(C3)C2
InChIInChI=1S/C23H28BrF3N6O3/c1-14-5-18(23(25,26)27)29-31(14)4-2-3-28-19(34)11-21-7-15-6-16(8-21)10-22(9-15,13-21)32-12-17(24)20(30-32)33(35)36/h5,12,15-16H,2-4,6-11,13H2,1H3,(H,28,34)
InChIKeyLKKCOYZREMYZTL-UHFFFAOYSA-N
MW573.41 g/mol
LogP4.97
Rot. Bonds8

About 2-[3-(4-bromo-3-nitropyrazol-1-yl)-1-adamantyl]-N-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]acetamide

2-[3-(4-bromo-3-nitropyrazol-1-yl)-1-adamantyl]-N-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]acetamide (PubChem CID 19295706) has the molecular formula C23H28BrF3N6O3 and a molecular weight of 573.41 g/mol. Its IUPAC name is 2-[3-(4-bromo-3-nitropyrazol-1-yl)-1-adamantyl]-N-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]acetamide.

Molecular Properties

Compound Name2-[3-(4-bromo-3-nitropyrazol-1-yl)-1-adamantyl]-N-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]acetamide
PubChem CID19295706
Molecular FormulaC23H28BrF3N6O3
Molecular Weight573.41 g/mol
Exact Mass572.14
IUPAC Name2-[3-(4-bromo-3-nitropyrazol-1-yl)-1-adamantyl]-N-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]acetamide
SMILESCc1cc(C(F)(F)F)nn1CCCNC(=O)CC12CC3CC(C1)CC(n1cc(Br)c([N+](=O)[O-])n1)(C3)C2
InChIInChI=1S/C23H28BrF3N6O3/c1-14-5-18(23(25,26)27)29-31(14)4-2-3-28-19(34)11-21-7-15-6-16(8-21)10-22(9-15,13-21)32-12-17(24)20(30-32)33(35)36/h5,12,15-16H,2-4,6-11,13H2,1H3,(H,28,34)
InChIKeyLKKCOYZREMYZTL-UHFFFAOYSA-N
XLogP4.97
TPSA107.88 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500573.41
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-bromo-3-nitropyrazol-1-yl)-1-adamantyl]-N-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]acetamide?
The IUPAC name of 2-[3-(4-bromo-3-nitropyrazol-1-yl)-1-adamantyl]-N-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]acetamide (CID 19295706) is 2-[3-(4-bromo-3-nitropyrazol-1-yl)-1-adamantyl]-N-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]acetamide.
What is the SMILES notation for 2-[3-(4-bromo-3-nitropyrazol-1-yl)-1-adamantyl]-N-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]acetamide?
The canonical SMILES for 2-[3-(4-bromo-3-nitropyrazol-1-yl)-1-adamantyl]-N-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]acetamide is Cc1cc(C(F)(F)F)nn1CCCNC(=O)CC12CC3CC(C1)CC(n1cc(Br)c([N+](=O)[O-])n1)(C3)C2.
What is the InChIKey of 2-[3-(4-bromo-3-nitropyrazol-1-yl)-1-adamantyl]-N-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]acetamide?
The InChIKey is LKKCOYZREMYZTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28BrF3N6O3/c1-14-5-18(23(25,26)27)29-31(14)4-2-3-28-19(34)11-21-7-15-6-16(8-21)10-22(9-15,13-21)32-12-17(24)20(30-32)33(35)36/h5,12,15-16H,2-4,6-11,13H2,1H3,(H,28,34).
What are the key properties of 2-[3-(4-bromo-3-nitropyrazol-1-yl)-1-adamantyl]-N-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]acetamide?
2-[3-(4-bromo-3-nitropyrazol-1-yl)-1-adamantyl]-N-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]acetamide has a molecular weight of 573.41 g/mol, XLogP of 4.97, 8 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-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]acetamide is sourced from PubChem (CID 19295706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).