5-[[3-(4-bromo-3-nitropyrazol-1-yl)-1-adamantyl]methyl]-3-phenyl-1,2,4-oxadiazole

C22H22BrN5O3 — CID 19324496

IUPAC5-[[3-(4-bromo-3-nitropyrazol-1-yl)-1-adamantyl]methyl]-3-phenyl-1,2,4-oxadiazole
SMILESO=[N+]([O-])c1nn(C23CC4CC(CC(Cc5nc(-c6ccccc6)no5)(C4)C2)C3)cc1Br
InChIInChI=1S/C22H22BrN5O3/c23-17-12-27(25-20(17)28(29)30)22-9-14-6-15(10-22)8-21(7-14,13-22)11-18-24-19(26-31-18)16-4-2-1-3-5-16/h1-5,12,14-15H,6-11,13H2
InChIKeyGXYWAYIPDMOBNP-UHFFFAOYSA-N
MW484.35 g/mol
LogP5.14
Rot. Bonds5

About 5-[[3-(4-bromo-3-nitropyrazol-1-yl)-1-adamantyl]methyl]-3-phenyl-1,2,4-oxadiazole

5-[[3-(4-bromo-3-nitropyrazol-1-yl)-1-adamantyl]methyl]-3-phenyl-1,2,4-oxadiazole (PubChem CID 19324496) has the molecular formula C22H22BrN5O3 and a molecular weight of 484.35 g/mol. Its IUPAC name is 5-[[3-(4-bromo-3-nitropyrazol-1-yl)-1-adamantyl]methyl]-3-phenyl-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-[[3-(4-bromo-3-nitropyrazol-1-yl)-1-adamantyl]methyl]-3-phenyl-1,2,4-oxadiazole
PubChem CID19324496
Molecular FormulaC22H22BrN5O3
Molecular Weight484.35 g/mol
Exact Mass483.09
IUPAC Name5-[[3-(4-bromo-3-nitropyrazol-1-yl)-1-adamantyl]methyl]-3-phenyl-1,2,4-oxadiazole
SMILESO=[N+]([O-])c1nn(C23CC4CC(CC(Cc5nc(-c6ccccc6)no5)(C4)C2)C3)cc1Br
InChIInChI=1S/C22H22BrN5O3/c23-17-12-27(25-20(17)28(29)30)22-9-14-6-15(10-22)8-21(7-14,13-22)11-18-24-19(26-31-18)16-4-2-1-3-5-16/h1-5,12,14-15H,6-11,13H2
InChIKeyGXYWAYIPDMOBNP-UHFFFAOYSA-N
XLogP5.14
TPSA99.88 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.35
LogP ≤ 55.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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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Related Compounds

3-[5-[[3-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-1-adamantyl]methyl]-1,2,4-oxadiazol-3-yl]-2-methylaniline
CID 19330562
2-[3-(4-bromo-3-nitropyrazol-1-yl)-1-adamantyl]-1-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]ethanone
CID 19323426
2-[3-(4-bromo-3-nitropyrazol-1-yl)-1-adamantyl]-N-[3-(4-bromopyrazol-1-yl)propyl]acetamide
CID 19297536
2-[3-(4-bromo-3-nitropyrazol-1-yl)-1-adamantyl]-N-[2-(4-chloropyrazol-1-yl)ethyl]acetamide
CID 19283437
5-[3-(3-bromo-1,2,4-triazol-1-yl)-1-adamantyl]-3-phenyl-1,2,4-oxadiazole
CID 19324400
2-[3-(4-bromo-3-nitropyrazol-1-yl)-1-adamantyl]-N-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-4-yl]acetamide
CID 19336037
4-[[2-[3-(4-bromo-3-nitropyrazol-1-yl)-1-adamantyl]acetyl]amino]-1-ethyl-N-(furan-2-ylmethyl)pyrazole-3-carboxamide
CID 19400272
2-[3-(4-bromo-3-nitropyrazol-1-yl)-1-adamantyl]-N-[1-[(2-chloro-6-fluorophenyl)methyl]-5-methylpyrazol-3-yl]acetamide
CID 19339197
5-[(4-bromo-3-nitropyrazol-1-yl)methyl]-3-(furan-3-yl)-1,2,4-oxadiazole
CID 56801917
2-[3-(4-bromo-3-nitropyrazol-1-yl)-1-adamantyl]-N-[1-[(3,4-diethoxyphenyl)methyl]pyrazol-4-yl]acetamide
CID 19338485
5-[2-(3-nitropyrazol-1-yl)ethyl]-3-phenyl-1,2,4-oxadiazole
CID 19324501
7-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-4,4a,5,8a,9,9a-hexahydro-3aH-[1,3]dioxolo[4,5-g]quinazoline-6,8-dione
CID 74526601

Frequently Asked Questions

What is the IUPAC name of 5-[[3-(4-bromo-3-nitropyrazol-1-yl)-1-adamantyl]methyl]-3-phenyl-1,2,4-oxadiazole?
The IUPAC name of 5-[[3-(4-bromo-3-nitropyrazol-1-yl)-1-adamantyl]methyl]-3-phenyl-1,2,4-oxadiazole (CID 19324496) is 5-[[3-(4-bromo-3-nitropyrazol-1-yl)-1-adamantyl]methyl]-3-phenyl-1,2,4-oxadiazole.
What is the SMILES notation for 5-[[3-(4-bromo-3-nitropyrazol-1-yl)-1-adamantyl]methyl]-3-phenyl-1,2,4-oxadiazole?
The canonical SMILES for 5-[[3-(4-bromo-3-nitropyrazol-1-yl)-1-adamantyl]methyl]-3-phenyl-1,2,4-oxadiazole is O=[N+]([O-])c1nn(C23CC4CC(CC(Cc5nc(-c6ccccc6)no5)(C4)C2)C3)cc1Br.
What is the InChIKey of 5-[[3-(4-bromo-3-nitropyrazol-1-yl)-1-adamantyl]methyl]-3-phenyl-1,2,4-oxadiazole?
The InChIKey is GXYWAYIPDMOBNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22BrN5O3/c23-17-12-27(25-20(17)28(29)30)22-9-14-6-15(10-22)8-21(7-14,13-22)11-18-24-19(26-31-18)16-4-2-1-3-5-16/h1-5,12,14-15H,6-11,13H2.
What are the key properties of 5-[[3-(4-bromo-3-nitropyrazol-1-yl)-1-adamantyl]methyl]-3-phenyl-1,2,4-oxadiazole?
5-[[3-(4-bromo-3-nitropyrazol-1-yl)-1-adamantyl]methyl]-3-phenyl-1,2,4-oxadiazole has a molecular weight of 484.35 g/mol, XLogP of 5.14, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[3-(4-bromo-3-nitropyrazol-1-yl)-1-adamantyl]methyl]-3-phenyl-1,2,4-oxadiazole is sourced from PubChem (CID 19324496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).