5-[2-(3-nitropyrazol-1-yl)ethyl]-3-phenyl-1,2,4-oxadiazole

C13H11N5O3 — CID 19324501

IUPAC5-[2-(3-nitropyrazol-1-yl)ethyl]-3-phenyl-1,2,4-oxadiazole
SMILESO=[N+]([O-])c1ccn(CCc2nc(-c3ccccc3)no2)n1
InChIInChI=1S/C13H11N5O3/c19-18(20)11-6-8-17(15-11)9-7-12-14-13(16-21-12)10-4-2-1-3-5-10/h1-6,8H,7,9H2
InChIKeyDZVGLALEUOKEHT-UHFFFAOYSA-N
MW285.26 g/mol
LogP2.08
Rot. Bonds5

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

5-[2-(3-nitropyrazol-1-yl)ethyl]-3-phenyl-1,2,4-oxadiazole (PubChem CID 19324501) has the molecular formula C13H11N5O3 and a molecular weight of 285.26 g/mol. Its IUPAC name is 5-[2-(3-nitropyrazol-1-yl)ethyl]-3-phenyl-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-[2-(3-nitropyrazol-1-yl)ethyl]-3-phenyl-1,2,4-oxadiazole
PubChem CID19324501
Molecular FormulaC13H11N5O3
Molecular Weight285.26 g/mol
Exact Mass285.09
IUPAC Name5-[2-(3-nitropyrazol-1-yl)ethyl]-3-phenyl-1,2,4-oxadiazole
SMILESO=[N+]([O-])c1ccn(CCc2nc(-c3ccccc3)no2)n1
InChIInChI=1S/C13H11N5O3/c19-18(20)11-6-8-17(15-11)9-7-12-14-13(16-21-12)10-4-2-1-3-5-10/h1-6,8H,7,9H2
InChIKeyDZVGLALEUOKEHT-UHFFFAOYSA-N
XLogP2.08
TPSA99.88 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.26
LogP ≤ 52.08
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-phenyl-5-(2-pyrrolidin-1-ylethyl)-1,2,4-oxadiazole
CID 154128947
ethane;5-(methylsulfanylmethyl)-3-phenyl-1,2,4-oxadiazole;nitromethane
CID 90693620
5-[2-(4-bromopyrazol-1-yl)ethyl]-3-(4-nitrophenyl)-1,2,4-oxadiazole
CID 19328272
5-nitro-2-[3-(3-phenyl-1,2,4-oxadiazol-5-yl)propyl]isoindole-1,3-dione
CID 32706022
2-(3-phenyl-1,2,4-oxadiazol-5-yl)ethanesulfinate
CID 66972805
5-[(3-methylpyrazol-1-yl)methyl]-3-phenyl-1,2,4-oxadiazole
CID 19324446
N,N-dimethyl-1-[2-(3-phenyl-1,2,4-oxadiazol-5-yl)ethyl]triazole-4-carboxamide
CID 167882509
N'-(2-nitrophenyl)-3-(3-phenyl-1,2,4-oxadiazol-5-yl)propanehydrazide
CID 39969408
5-[2-(4-chloro-3,5-dimethylpyrazol-1-yl)ethyl]-3-phenyl-1,2,4-oxadiazole
CID 19324521
N,N-diethyl-2-(3-phenyl-1,2,4-oxadiazol-5-yl)ethanamine;phosphoric acid
CID 6431771
2-(3-phenyl-1,2,4-oxadiazol-5-yl)acetic acid
CID 7017713
5-pentyl-3-phenyl-1,2,4-oxadiazole
CID 19658049

Frequently Asked Questions

What is the IUPAC name of 5-[2-(3-nitropyrazol-1-yl)ethyl]-3-phenyl-1,2,4-oxadiazole?
The IUPAC name of 5-[2-(3-nitropyrazol-1-yl)ethyl]-3-phenyl-1,2,4-oxadiazole (CID 19324501) is 5-[2-(3-nitropyrazol-1-yl)ethyl]-3-phenyl-1,2,4-oxadiazole.
What is the SMILES notation for 5-[2-(3-nitropyrazol-1-yl)ethyl]-3-phenyl-1,2,4-oxadiazole?
The canonical SMILES for 5-[2-(3-nitropyrazol-1-yl)ethyl]-3-phenyl-1,2,4-oxadiazole is O=[N+]([O-])c1ccn(CCc2nc(-c3ccccc3)no2)n1.
What is the InChIKey of 5-[2-(3-nitropyrazol-1-yl)ethyl]-3-phenyl-1,2,4-oxadiazole?
The InChIKey is DZVGLALEUOKEHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11N5O3/c19-18(20)11-6-8-17(15-11)9-7-12-14-13(16-21-12)10-4-2-1-3-5-10/h1-6,8H,7,9H2.
What are the key properties of 5-[2-(3-nitropyrazol-1-yl)ethyl]-3-phenyl-1,2,4-oxadiazole?
5-[2-(3-nitropyrazol-1-yl)ethyl]-3-phenyl-1,2,4-oxadiazole has a molecular weight of 285.26 g/mol, XLogP of 2.08, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(3-nitropyrazol-1-yl)ethyl]-3-phenyl-1,2,4-oxadiazole is sourced from PubChem (CID 19324501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).