3-(1,3-benzodioxol-5-yl)-5-(1-methyl-5-nitropyrazol-3-yl)-1,2,4-oxadiazole

C13H9N5O5 — CID 17052747

IUPAC3-(1,3-benzodioxol-5-yl)-5-(1-methyl-5-nitropyrazol-3-yl)-1,2,4-oxadiazole
SMILESCn1nc(-c2nc(-c3ccc4c(c3)OCO4)no2)cc1[N+](=O)[O-]
InChIInChI=1S/C13H9N5O5/c1-17-11(18(19)20)5-8(15-17)13-14-12(16-23-13)7-2-3-9-10(4-7)22-6-21-9/h2-5H,6H2,1H3
InChIKeyUTUDRDFTEUEIKB-UHFFFAOYSA-N
MW315.25 g/mol
LogP1.77
Rot. Bonds3

About 3-(1,3-benzodioxol-5-yl)-5-(1-methyl-5-nitropyrazol-3-yl)-1,2,4-oxadiazole

3-(1,3-benzodioxol-5-yl)-5-(1-methyl-5-nitropyrazol-3-yl)-1,2,4-oxadiazole (PubChem CID 17052747) has the molecular formula C13H9N5O5 and a molecular weight of 315.25 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-yl)-5-(1-methyl-5-nitropyrazol-3-yl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-(1,3-benzodioxol-5-yl)-5-(1-methyl-5-nitropyrazol-3-yl)-1,2,4-oxadiazole
PubChem CID17052747
Molecular FormulaC13H9N5O5
Molecular Weight315.25 g/mol
Exact Mass315.06
IUPAC Name3-(1,3-benzodioxol-5-yl)-5-(1-methyl-5-nitropyrazol-3-yl)-1,2,4-oxadiazole
SMILESCn1nc(-c2nc(-c3ccc4c(c3)OCO4)no2)cc1[N+](=O)[O-]
InChIInChI=1S/C13H9N5O5/c1-17-11(18(19)20)5-8(15-17)13-14-12(16-23-13)7-2-3-9-10(4-7)22-6-21-9/h2-5H,6H2,1H3
InChIKeyUTUDRDFTEUEIKB-UHFFFAOYSA-N
XLogP1.77
TPSA118.34 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.25
LogP ≤ 51.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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 3-(1,3-benzodioxol-5-yl)-5-(1-methyl-5-nitropyrazol-3-yl)-1,2,4-oxadiazole?
The IUPAC name of 3-(1,3-benzodioxol-5-yl)-5-(1-methyl-5-nitropyrazol-3-yl)-1,2,4-oxadiazole (CID 17052747) is 3-(1,3-benzodioxol-5-yl)-5-(1-methyl-5-nitropyrazol-3-yl)-1,2,4-oxadiazole.
What is the SMILES notation for 3-(1,3-benzodioxol-5-yl)-5-(1-methyl-5-nitropyrazol-3-yl)-1,2,4-oxadiazole?
The canonical SMILES for 3-(1,3-benzodioxol-5-yl)-5-(1-methyl-5-nitropyrazol-3-yl)-1,2,4-oxadiazole is Cn1nc(-c2nc(-c3ccc4c(c3)OCO4)no2)cc1[N+](=O)[O-].
What is the InChIKey of 3-(1,3-benzodioxol-5-yl)-5-(1-methyl-5-nitropyrazol-3-yl)-1,2,4-oxadiazole?
The InChIKey is UTUDRDFTEUEIKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9N5O5/c1-17-11(18(19)20)5-8(15-17)13-14-12(16-23-13)7-2-3-9-10(4-7)22-6-21-9/h2-5H,6H2,1H3.
What are the key properties of 3-(1,3-benzodioxol-5-yl)-5-(1-methyl-5-nitropyrazol-3-yl)-1,2,4-oxadiazole?
3-(1,3-benzodioxol-5-yl)-5-(1-methyl-5-nitropyrazol-3-yl)-1,2,4-oxadiazole has a molecular weight of 315.25 g/mol, XLogP of 1.77, 3 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzodioxol-5-yl)-5-(1-methyl-5-nitropyrazol-3-yl)-1,2,4-oxadiazole is sourced from PubChem (CID 17052747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).