5-[2-(4-bromopyrazol-1-yl)ethyl]-3-(4-nitrophenyl)-1,2,4-oxadiazole

C13H10BrN5O3 — CID 19328272

IUPAC5-[2-(4-bromopyrazol-1-yl)ethyl]-3-(4-nitrophenyl)-1,2,4-oxadiazole
SMILESO=[N+]([O-])c1ccc(-c2noc(CCn3cc(Br)cn3)n2)cc1
InChIInChI=1S/C13H10BrN5O3/c14-10-7-15-18(8-10)6-5-12-16-13(17-22-12)9-1-3-11(4-2-9)19(20)21/h1-4,7-8H,5-6H2
InChIKeyZOEGSHFAYUHTDW-UHFFFAOYSA-N
MW364.16 g/mol
LogP2.85
Rot. Bonds5

About 5-[2-(4-bromopyrazol-1-yl)ethyl]-3-(4-nitrophenyl)-1,2,4-oxadiazole

5-[2-(4-bromopyrazol-1-yl)ethyl]-3-(4-nitrophenyl)-1,2,4-oxadiazole (PubChem CID 19328272) has the molecular formula C13H10BrN5O3 and a molecular weight of 364.16 g/mol. Its IUPAC name is 5-[2-(4-bromopyrazol-1-yl)ethyl]-3-(4-nitrophenyl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-[2-(4-bromopyrazol-1-yl)ethyl]-3-(4-nitrophenyl)-1,2,4-oxadiazole
PubChem CID19328272
Molecular FormulaC13H10BrN5O3
Molecular Weight364.16 g/mol
Exact Mass363.00
IUPAC Name5-[2-(4-bromopyrazol-1-yl)ethyl]-3-(4-nitrophenyl)-1,2,4-oxadiazole
SMILESO=[N+]([O-])c1ccc(-c2noc(CCn3cc(Br)cn3)n2)cc1
InChIInChI=1S/C13H10BrN5O3/c14-10-7-15-18(8-10)6-5-12-16-13(17-22-12)9-1-3-11(4-2-9)19(20)21/h1-4,7-8H,5-6H2
InChIKeyZOEGSHFAYUHTDW-UHFFFAOYSA-N
XLogP2.85
TPSA99.88 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.16
LogP ≤ 52.85
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-bis(4-nitrophenyl)-1,2,4-oxadiazole
CID 596524
5-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethyl]-3-(4-nitrophenyl)-1,2,4-oxadiazole
CID 19328285
5-[(4-nitrophenoxy)methyl]-3-(4-nitrophenyl)-1,2,4-oxadiazole
CID 19657979
2-methyl-4-[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]butanoic acid
CID 174698707
5-[2-(3-nitropyrazol-1-yl)ethyl]-3-phenyl-1,2,4-oxadiazole
CID 19324501
N-[4-[5-[(4-bromophenoxy)methyl]-1,2,4-oxadiazol-3-yl]phenyl]-2-(4-nitropyrazol-1-yl)acetamide
CID 17052757
3-(4-fluorophenyl)-5-[2-(5-methyl-4-nitropyrazol-1-yl)ethyl]-1,2,4-oxadiazole
CID 19326294
4-methyl-N-[2-[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-N-propylbenzamide
CID 91635629
5-[2-(3,5-dinitrophenyl)ethyl]-3-(4-fluorophenyl)-1,2,4-oxadiazole
CID 155924554
5-[2-(1H-indol-3-yl)ethyl]-3-(4-nitrophenyl)-1,2,4-oxadiazole
CID 13104110
1-methoxy-3-[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]propan-2-amine
CID 63348822
5-(4-methylphenyl)-3-(4-nitrophenyl)-1,2,4-oxadiazole
CID 702917

Frequently Asked Questions

What is the IUPAC name of 5-[2-(4-bromopyrazol-1-yl)ethyl]-3-(4-nitrophenyl)-1,2,4-oxadiazole?
The IUPAC name of 5-[2-(4-bromopyrazol-1-yl)ethyl]-3-(4-nitrophenyl)-1,2,4-oxadiazole (CID 19328272) is 5-[2-(4-bromopyrazol-1-yl)ethyl]-3-(4-nitrophenyl)-1,2,4-oxadiazole.
What is the SMILES notation for 5-[2-(4-bromopyrazol-1-yl)ethyl]-3-(4-nitrophenyl)-1,2,4-oxadiazole?
The canonical SMILES for 5-[2-(4-bromopyrazol-1-yl)ethyl]-3-(4-nitrophenyl)-1,2,4-oxadiazole is O=[N+]([O-])c1ccc(-c2noc(CCn3cc(Br)cn3)n2)cc1.
What is the InChIKey of 5-[2-(4-bromopyrazol-1-yl)ethyl]-3-(4-nitrophenyl)-1,2,4-oxadiazole?
The InChIKey is ZOEGSHFAYUHTDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10BrN5O3/c14-10-7-15-18(8-10)6-5-12-16-13(17-22-12)9-1-3-11(4-2-9)19(20)21/h1-4,7-8H,5-6H2.
What are the key properties of 5-[2-(4-bromopyrazol-1-yl)ethyl]-3-(4-nitrophenyl)-1,2,4-oxadiazole?
5-[2-(4-bromopyrazol-1-yl)ethyl]-3-(4-nitrophenyl)-1,2,4-oxadiazole has a molecular weight of 364.16 g/mol, XLogP of 2.85, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(4-bromopyrazol-1-yl)ethyl]-3-(4-nitrophenyl)-1,2,4-oxadiazole is sourced from PubChem (CID 19328272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).