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

C21H25F3N6O4 — CID 19340774

IUPAC2-[3-(4-nitropyrazol-1-yl)-1-adamantyl]-N-[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]acetamide
SMILESO=C(CC12CC3CC(C1)CC(n1cc([N+](=O)[O-])cn1)(C3)C2)Nc1cnn(COCC(F)(F)F)c1
InChIInChI=1S/C21H25F3N6O4/c22-21(23,24)12-34-13-28-9-16(7-25-28)27-18(31)6-19-2-14-1-15(3-19)5-20(4-14,11-19)29-10-17(8-26-29)30(32)33/h7-10,14-15H,1-6,11-13H2,(H,27,31)
InChIKeySDIHQBFBQAFODG-UHFFFAOYSA-N
MW482.46 g/mol
LogP3.85
Rot. Bonds8

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

2-[3-(4-nitropyrazol-1-yl)-1-adamantyl]-N-[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]acetamide (PubChem CID 19340774) has the molecular formula C21H25F3N6O4 and a molecular weight of 482.46 g/mol. Its IUPAC name is 2-[3-(4-nitropyrazol-1-yl)-1-adamantyl]-N-[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]acetamide.

Molecular Properties

Compound Name2-[3-(4-nitropyrazol-1-yl)-1-adamantyl]-N-[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]acetamide
PubChem CID19340774
Molecular FormulaC21H25F3N6O4
Molecular Weight482.46 g/mol
Exact Mass482.19
IUPAC Name2-[3-(4-nitropyrazol-1-yl)-1-adamantyl]-N-[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]acetamide
SMILESO=C(CC12CC3CC(C1)CC(n1cc([N+](=O)[O-])cn1)(C3)C2)Nc1cnn(COCC(F)(F)F)c1
InChIInChI=1S/C21H25F3N6O4/c22-21(23,24)12-34-13-28-9-16(7-25-28)27-18(31)6-19-2-14-1-15(3-19)5-20(4-14,11-19)29-10-17(8-26-29)30(32)33/h7-10,14-15H,1-6,11-13H2,(H,27,31)
InChIKeySDIHQBFBQAFODG-UHFFFAOYSA-N
XLogP3.85
TPSA117.11 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.46
LogP ≤ 53.85
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-nitropyrazol-1-yl)-1-adamantyl]-N-[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]acetamide?
The IUPAC name of 2-[3-(4-nitropyrazol-1-yl)-1-adamantyl]-N-[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]acetamide (CID 19340774) is 2-[3-(4-nitropyrazol-1-yl)-1-adamantyl]-N-[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]acetamide.
What is the SMILES notation for 2-[3-(4-nitropyrazol-1-yl)-1-adamantyl]-N-[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]acetamide?
The canonical SMILES for 2-[3-(4-nitropyrazol-1-yl)-1-adamantyl]-N-[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]acetamide is O=C(CC12CC3CC(C1)CC(n1cc([N+](=O)[O-])cn1)(C3)C2)Nc1cnn(COCC(F)(F)F)c1.
What is the InChIKey of 2-[3-(4-nitropyrazol-1-yl)-1-adamantyl]-N-[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]acetamide?
The InChIKey is SDIHQBFBQAFODG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25F3N6O4/c22-21(23,24)12-34-13-28-9-16(7-25-28)27-18(31)6-19-2-14-1-15(3-19)5-20(4-14,11-19)29-10-17(8-26-29)30(32)33/h7-10,14-15H,1-6,11-13H2,(H,27,31).
What are the key properties of 2-[3-(4-nitropyrazol-1-yl)-1-adamantyl]-N-[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]acetamide?
2-[3-(4-nitropyrazol-1-yl)-1-adamantyl]-N-[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]acetamide has a molecular weight of 482.46 g/mol, XLogP of 3.85, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-nitropyrazol-1-yl)-1-adamantyl]-N-[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]acetamide is sourced from PubChem (CID 19340774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).