2-[3-(4-bromo-3-nitropyrazol-1-yl)-1-adamantyl]-N-[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]acetamide

C21H24BrF3N6O4 — CID 19340773

IUPAC2-[3-(4-bromo-3-nitropyrazol-1-yl)-1-adamantyl]-N-[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]acetamide
SMILESO=C(CC12CC3CC(C1)CC(n1cc(Br)c([N+](=O)[O-])n1)(C3)C2)Nc1cnn(COCC(F)(F)F)c1
InChIInChI=1S/C21H24BrF3N6O4/c22-16-9-30(28-18(16)31(33)34)20-4-13-1-14(5-20)3-19(2-13,10-20)6-17(32)27-15-7-26-29(8-15)12-35-11-21(23,24)25/h7-9,13-14H,1-6,10-12H2,(H,27,32)
InChIKeyHDDOWMDDVWSHOT-UHFFFAOYSA-N
MW561.36 g/mol
LogP4.61
Rot. Bonds8

About 2-[3-(4-bromo-3-nitropyrazol-1-yl)-1-adamantyl]-N-[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]acetamide

2-[3-(4-bromo-3-nitropyrazol-1-yl)-1-adamantyl]-N-[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]acetamide (PubChem CID 19340773) has the molecular formula C21H24BrF3N6O4 and a molecular weight of 561.36 g/mol. Its IUPAC name is 2-[3-(4-bromo-3-nitropyrazol-1-yl)-1-adamantyl]-N-[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]acetamide.

Molecular Properties

Compound Name2-[3-(4-bromo-3-nitropyrazol-1-yl)-1-adamantyl]-N-[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]acetamide
PubChem CID19340773
Molecular FormulaC21H24BrF3N6O4
Molecular Weight561.36 g/mol
Exact Mass560.10
IUPAC Name2-[3-(4-bromo-3-nitropyrazol-1-yl)-1-adamantyl]-N-[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]acetamide
SMILESO=C(CC12CC3CC(C1)CC(n1cc(Br)c([N+](=O)[O-])n1)(C3)C2)Nc1cnn(COCC(F)(F)F)c1
InChIInChI=1S/C21H24BrF3N6O4/c22-16-9-30(28-18(16)31(33)34)20-4-13-1-14(5-20)3-19(2-13,10-20)6-17(32)27-15-7-26-29(8-15)12-35-11-21(23,24)25/h7-9,13-14H,1-6,10-12H2,(H,27,32)
InChIKeyHDDOWMDDVWSHOT-UHFFFAOYSA-N
XLogP4.61
TPSA117.11 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500561.36
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'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-[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]acetamide?
The IUPAC name of 2-[3-(4-bromo-3-nitropyrazol-1-yl)-1-adamantyl]-N-[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]acetamide (CID 19340773) is 2-[3-(4-bromo-3-nitropyrazol-1-yl)-1-adamantyl]-N-[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]acetamide.
What is the SMILES notation for 2-[3-(4-bromo-3-nitropyrazol-1-yl)-1-adamantyl]-N-[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]acetamide?
The canonical SMILES for 2-[3-(4-bromo-3-nitropyrazol-1-yl)-1-adamantyl]-N-[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]acetamide is O=C(CC12CC3CC(C1)CC(n1cc(Br)c([N+](=O)[O-])n1)(C3)C2)Nc1cnn(COCC(F)(F)F)c1.
What is the InChIKey of 2-[3-(4-bromo-3-nitropyrazol-1-yl)-1-adamantyl]-N-[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]acetamide?
The InChIKey is HDDOWMDDVWSHOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24BrF3N6O4/c22-16-9-30(28-18(16)31(33)34)20-4-13-1-14(5-20)3-19(2-13,10-20)6-17(32)27-15-7-26-29(8-15)12-35-11-21(23,24)25/h7-9,13-14H,1-6,10-12H2,(H,27,32).
What are the key properties of 2-[3-(4-bromo-3-nitropyrazol-1-yl)-1-adamantyl]-N-[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]acetamide?
2-[3-(4-bromo-3-nitropyrazol-1-yl)-1-adamantyl]-N-[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]acetamide has a molecular weight of 561.36 g/mol, XLogP of 4.61, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-bromo-3-nitropyrazol-1-yl)-1-adamantyl]-N-[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]acetamide is sourced from PubChem (CID 19340773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).