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

C15H19N7O3 — CID 19542346

IUPAC2-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-5-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-1,3,4-oxadiazole
SMILESCc1cc(C)n(CCc2nnc(Cn3nc(C)c([N+](=O)[O-])c3C)o2)n1
InChIInChI=1S/C15H19N7O3/c1-9-7-10(2)20(18-9)6-5-13-16-17-14(25-13)8-21-12(4)15(22(23)24)11(3)19-21/h7H,5-6,8H2,1-4H3
InChIKeyQAUUMCCBWFUATP-UHFFFAOYSA-N
MW345.36 g/mol
LogP1.90
Rot. Bonds6

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

2-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-5-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-1,3,4-oxadiazole (PubChem CID 19542346) has the molecular formula C15H19N7O3 and a molecular weight of 345.36 g/mol. Its IUPAC name is 2-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-5-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-5-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-1,3,4-oxadiazole
PubChem CID19542346
Molecular FormulaC15H19N7O3
Molecular Weight345.36 g/mol
Exact Mass345.15
IUPAC Name2-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-5-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-1,3,4-oxadiazole
SMILESCc1cc(C)n(CCc2nnc(Cn3nc(C)c([N+](=O)[O-])c3C)o2)n1
InChIInChI=1S/C15H19N7O3/c1-9-7-10(2)20(18-9)6-5-13-16-17-14(25-13)8-21-12(4)15(22(23)24)11(3)19-21/h7H,5-6,8H2,1-4H3
InChIKeyQAUUMCCBWFUATP-UHFFFAOYSA-N
XLogP1.90
TPSA117.70 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.36
LogP ≤ 51.90
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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Related Compounds

2-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-5-[(3-nitropyrazol-1-yl)methyl]-1,3,4-oxadiazole
CID 19550634
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-(2-chlorophenyl)-5-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-1,3,4-oxadiazole
CID 32792520
[5-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]furan-2-yl]-(3,5-dimethylpyrazol-1-yl)methanone
CID 4769389
2-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-5-phenyl-1,3-oxazole
CID 4786122
2-[4-(difluoromethoxy)phenyl]-5-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-1,3,4-oxadiazole
CID 19542351
3-chloro-6-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]pyridazine
CID 104513882
2-[2-(5-methyl-3-nitropyrazol-1-yl)ethyl]-5-[2-(4-nitropyrazol-1-yl)ethyl]-1,3,4-oxadiazole
CID 19552412
4-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethyl]-2-methyl-1,3-thiazole
CID 75437926
1-ethyl-3,5-dimethyl-4-nitropyrazole
CID 3546708
2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetaldehyde
CID 45157282
5-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]furan-2-carbaldehyde
CID 4248060

Frequently Asked Questions

What is the IUPAC name of 2-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-5-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-1,3,4-oxadiazole?
The IUPAC name of 2-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-5-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-1,3,4-oxadiazole (CID 19542346) is 2-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-5-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-1,3,4-oxadiazole.
What is the SMILES notation for 2-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-5-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-1,3,4-oxadiazole?
The canonical SMILES for 2-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-5-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-1,3,4-oxadiazole is Cc1cc(C)n(CCc2nnc(Cn3nc(C)c([N+](=O)[O-])c3C)o2)n1.
What is the InChIKey of 2-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-5-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-1,3,4-oxadiazole?
The InChIKey is QAUUMCCBWFUATP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N7O3/c1-9-7-10(2)20(18-9)6-5-13-16-17-14(25-13)8-21-12(4)15(22(23)24)11(3)19-21/h7H,5-6,8H2,1-4H3.
What are the key properties of 2-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-5-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-1,3,4-oxadiazole?
2-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-5-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-1,3,4-oxadiazole has a molecular weight of 345.36 g/mol, XLogP of 1.90, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-5-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-1,3,4-oxadiazole is sourced from PubChem (CID 19542346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).