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

C13H14N8O5 — CID 19552412

IUPAC2-[2-(5-methyl-3-nitropyrazol-1-yl)ethyl]-5-[2-(4-nitropyrazol-1-yl)ethyl]-1,3,4-oxadiazole
SMILESCc1cc([N+](=O)[O-])nn1CCc1nnc(CCn2cc([N+](=O)[O-])cn2)o1
InChIInChI=1S/C13H14N8O5/c1-9-6-11(21(24)25)17-19(9)5-3-13-16-15-12(26-13)2-4-18-8-10(7-14-18)20(22)23/h6-8H,2-5H2,1H3
InChIKeyMOLJRDJNXALFLO-UHFFFAOYSA-N
MW362.31 g/mol
LogP1.07
Rot. Bonds8

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

2-[2-(5-methyl-3-nitropyrazol-1-yl)ethyl]-5-[2-(4-nitropyrazol-1-yl)ethyl]-1,3,4-oxadiazole (PubChem CID 19552412) has the molecular formula C13H14N8O5 and a molecular weight of 362.31 g/mol. Its IUPAC name is 2-[2-(5-methyl-3-nitropyrazol-1-yl)ethyl]-5-[2-(4-nitropyrazol-1-yl)ethyl]-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-[2-(5-methyl-3-nitropyrazol-1-yl)ethyl]-5-[2-(4-nitropyrazol-1-yl)ethyl]-1,3,4-oxadiazole
PubChem CID19552412
Molecular FormulaC13H14N8O5
Molecular Weight362.31 g/mol
Exact Mass362.11
IUPAC Name2-[2-(5-methyl-3-nitropyrazol-1-yl)ethyl]-5-[2-(4-nitropyrazol-1-yl)ethyl]-1,3,4-oxadiazole
SMILESCc1cc([N+](=O)[O-])nn1CCc1nnc(CCn2cc([N+](=O)[O-])cn2)o1
InChIInChI=1S/C13H14N8O5/c1-9-6-11(21(24)25)17-19(9)5-3-13-16-15-12(26-13)2-4-18-8-10(7-14-18)20(22)23/h6-8H,2-5H2,1H3
InChIKeyMOLJRDJNXALFLO-UHFFFAOYSA-N
XLogP1.07
TPSA160.84 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500362.31
LogP ≤ 51.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

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

2-[2-(4-chloro-3,5-dimethylpyrazol-1-yl)ethyl]-5-[2-(5-methyl-3-nitropyrazol-1-yl)ethyl]-1,3,4-oxadiazole
CID 19552411
2-(4-iodo-1-methylpyrazol-3-yl)-5-[2-(4-nitropyrazol-1-yl)ethyl]-1,3,4-oxadiazole
CID 19540468
2-(1-adamantyl)-5-[2-(5-methyl-3-nitropyrazol-1-yl)ethyl]-1,3,4-oxadiazole
CID 19552408
2-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-5-[(3-nitropyrazol-1-yl)methyl]-1,3,4-oxadiazole
CID 19550634
2-[2-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]ethyl]-5-[2-(4-nitropyrazol-1-yl)ethyl]-1,3,4-oxadiazole
CID 19552597
2-(3-methoxy-4-nitro-1H-pyrazol-5-yl)-5-[2-(4-nitropyrazol-1-yl)ethyl]-1,3,4-oxadiazole
CID 19542274
2-[5-[(4-iodophenoxy)methyl]furan-2-yl]-5-[2-(4-nitropyrazol-1-yl)ethyl]-1,3,4-oxadiazole
CID 19542159
2-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-5-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-1,3,4-oxadiazole
CID 19542346
1-butyl-4-nitropyrazole
CID 50999673
2-[5-(1,3-benzodioxol-5-yloxymethyl)furan-2-yl]-5-[2-(4-nitropyrazol-1-yl)ethyl]-1,3,4-oxadiazole
CID 19552796
2-(4-nitropyrazol-1-yl)ethanamine
CID 7017136
1-(chloromethyl)-5-methyl-3-nitropyrazole
CID 7172341

Frequently Asked Questions

What is the IUPAC name of 2-[2-(5-methyl-3-nitropyrazol-1-yl)ethyl]-5-[2-(4-nitropyrazol-1-yl)ethyl]-1,3,4-oxadiazole?
The IUPAC name of 2-[2-(5-methyl-3-nitropyrazol-1-yl)ethyl]-5-[2-(4-nitropyrazol-1-yl)ethyl]-1,3,4-oxadiazole (CID 19552412) is 2-[2-(5-methyl-3-nitropyrazol-1-yl)ethyl]-5-[2-(4-nitropyrazol-1-yl)ethyl]-1,3,4-oxadiazole.
What is the SMILES notation for 2-[2-(5-methyl-3-nitropyrazol-1-yl)ethyl]-5-[2-(4-nitropyrazol-1-yl)ethyl]-1,3,4-oxadiazole?
The canonical SMILES for 2-[2-(5-methyl-3-nitropyrazol-1-yl)ethyl]-5-[2-(4-nitropyrazol-1-yl)ethyl]-1,3,4-oxadiazole is Cc1cc([N+](=O)[O-])nn1CCc1nnc(CCn2cc([N+](=O)[O-])cn2)o1.
What is the InChIKey of 2-[2-(5-methyl-3-nitropyrazol-1-yl)ethyl]-5-[2-(4-nitropyrazol-1-yl)ethyl]-1,3,4-oxadiazole?
The InChIKey is MOLJRDJNXALFLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N8O5/c1-9-6-11(21(24)25)17-19(9)5-3-13-16-15-12(26-13)2-4-18-8-10(7-14-18)20(22)23/h6-8H,2-5H2,1H3.
What are the key properties of 2-[2-(5-methyl-3-nitropyrazol-1-yl)ethyl]-5-[2-(4-nitropyrazol-1-yl)ethyl]-1,3,4-oxadiazole?
2-[2-(5-methyl-3-nitropyrazol-1-yl)ethyl]-5-[2-(4-nitropyrazol-1-yl)ethyl]-1,3,4-oxadiazole has a molecular weight of 362.31 g/mol, XLogP of 1.07, 8 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(5-methyl-3-nitropyrazol-1-yl)ethyl]-5-[2-(4-nitropyrazol-1-yl)ethyl]-1,3,4-oxadiazole is sourced from PubChem (CID 19552412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).