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

C12H17N5O3 — CID 46575388

IUPAC5-tert-butyl-3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-1,2,4-oxadiazole
SMILESCc1nn(Cc2noc(C(C)(C)C)n2)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C12H17N5O3/c1-7-10(17(18)19)8(2)16(14-7)6-9-13-11(20-15-9)12(3,4)5/h6H2,1-5H3
InChIKeyAWLWTVXXWNYEQX-UHFFFAOYSA-N
MW279.30 g/mol
LogP2.14
Rot. Bonds3

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

5-tert-butyl-3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-1,2,4-oxadiazole (PubChem CID 46575388) has the molecular formula C12H17N5O3 and a molecular weight of 279.30 g/mol. Its IUPAC name is 5-tert-butyl-3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-tert-butyl-3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-1,2,4-oxadiazole
PubChem CID46575388
Molecular FormulaC12H17N5O3
Molecular Weight279.30 g/mol
Exact Mass279.13
IUPAC Name5-tert-butyl-3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-1,2,4-oxadiazole
SMILESCc1nn(Cc2noc(C(C)(C)C)n2)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C12H17N5O3/c1-7-10(17(18)19)8(2)16(14-7)6-9-13-11(20-15-9)12(3,4)5/h6H2,1-5H3
InChIKeyAWLWTVXXWNYEQX-UHFFFAOYSA-N
XLogP2.14
TPSA99.88 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.30
LogP ≤ 52.14
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-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-1,2,4-oxadiazole-5-carbohydrazide
CID 17083039
N-cyclopropyl-3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-1,2,4-oxadiazole-5-carboxamide
CID 17083047
N-[2-[[2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetyl]amino]ethyl]-3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-1,2,4-oxadiazole-5-carboxamide
CID 17085210
1-ethyl-3,5-dimethyl-4-nitropyrazole
CID 3546708
2-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-4-methylquinazoline
CID 31808029
3-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]-N-[2-[[2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetyl]amino]ethyl]-1,2,4-oxadiazole-5-carboxamide
CID 17084928
3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-[2-[(2-fluorobenzoyl)amino]ethyl]-1,2,4-oxadiazole-5-carboxamide
CID 17085158
methyl 4-[[[3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-1,2,4-oxadiazole-5-carbonyl]amino]methyl]benzoate
CID 17083055
3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-[2-(pyrazine-2-carbonylamino)ethyl]-1,2,4-oxadiazole-5-carboxamide
CID 17085171
3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-[2-[(3-methyl-4-nitrobenzoyl)amino]ethyl]-1,2,4-oxadiazole-5-carboxamide
CID 17085187
3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-[2-(pyridine-3-carbonylamino)ethyl]-1,2,4-oxadiazole-5-carboxamide
CID 17085205
3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-[2-[(2-methoxybenzoyl)amino]ethyl]-1,2,4-oxadiazole-5-carboxamide
CID 17085161

Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-1,2,4-oxadiazole?
The IUPAC name of 5-tert-butyl-3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-1,2,4-oxadiazole (CID 46575388) is 5-tert-butyl-3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-1,2,4-oxadiazole.
What is the SMILES notation for 5-tert-butyl-3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-1,2,4-oxadiazole?
The canonical SMILES for 5-tert-butyl-3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-1,2,4-oxadiazole is Cc1nn(Cc2noc(C(C)(C)C)n2)c(C)c1[N+](=O)[O-].
What is the InChIKey of 5-tert-butyl-3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-1,2,4-oxadiazole?
The InChIKey is AWLWTVXXWNYEQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N5O3/c1-7-10(17(18)19)8(2)16(14-7)6-9-13-11(20-15-9)12(3,4)5/h6H2,1-5H3.
What are the key properties of 5-tert-butyl-3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-1,2,4-oxadiazole?
5-tert-butyl-3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-1,2,4-oxadiazole has a molecular weight of 279.30 g/mol, XLogP of 2.14, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-1,2,4-oxadiazole is sourced from PubChem (CID 46575388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).