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

C9H11N7O4 — CID 17083039

IUPAC3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-1,2,4-oxadiazole-5-carbohydrazide
SMILESCc1nn(Cc2noc(C(=O)NN)n2)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C9H11N7O4/c1-4-7(16(18)19)5(2)15(13-4)3-6-11-9(20-14-6)8(17)12-10/h3,10H2,1-2H3,(H,12,17)
InChIKeyOZEVYLXDIBYOIK-UHFFFAOYSA-N
MW281.23 g/mol
LogP-0.56
Rot. Bonds4

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

3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-1,2,4-oxadiazole-5-carbohydrazide (PubChem CID 17083039) has the molecular formula C9H11N7O4 and a molecular weight of 281.23 g/mol. Its IUPAC name is 3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-1,2,4-oxadiazole-5-carbohydrazide.

Molecular Properties

Compound Name3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-1,2,4-oxadiazole-5-carbohydrazide
PubChem CID17083039
Molecular FormulaC9H11N7O4
Molecular Weight281.23 g/mol
Exact Mass281.09
IUPAC Name3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-1,2,4-oxadiazole-5-carbohydrazide
SMILESCc1nn(Cc2noc(C(=O)NN)n2)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C9H11N7O4/c1-4-7(16(18)19)5(2)15(13-4)3-6-11-9(20-14-6)8(17)12-10/h3,10H2,1-2H3,(H,12,17)
InChIKeyOZEVYLXDIBYOIK-UHFFFAOYSA-N
XLogP-0.56
TPSA155.00 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.23
LogP ≤ 5-0.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

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
3-[(4-bromo-5-methyl-3-nitropyrazol-1-yl)methyl]-1,2,4-oxadiazole-5-carbohydrazide
CID 17082915
3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-[2-[(2-fluorobenzoyl)amino]ethyl]-1,2,4-oxadiazole-5-carboxamide
CID 17085158
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-(pyrazine-2-carbonylamino)ethyl]-1,2,4-oxadiazole-5-carboxamide
CID 17085171
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-[(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
5-tert-butyl-3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-1,2,4-oxadiazole
CID 46575388
3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-[2-[[2-(2-methylphenoxy)acetyl]amino]ethyl]-1,2,4-oxadiazole-5-carboxamide
CID 17085191

Frequently Asked Questions

What is the IUPAC name of 3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-1,2,4-oxadiazole-5-carbohydrazide?
The IUPAC name of 3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-1,2,4-oxadiazole-5-carbohydrazide (CID 17083039) is 3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-1,2,4-oxadiazole-5-carbohydrazide.
What is the SMILES notation for 3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-1,2,4-oxadiazole-5-carbohydrazide?
The canonical SMILES for 3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-1,2,4-oxadiazole-5-carbohydrazide is Cc1nn(Cc2noc(C(=O)NN)n2)c(C)c1[N+](=O)[O-].
What is the InChIKey of 3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-1,2,4-oxadiazole-5-carbohydrazide?
The InChIKey is OZEVYLXDIBYOIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11N7O4/c1-4-7(16(18)19)5(2)15(13-4)3-6-11-9(20-14-6)8(17)12-10/h3,10H2,1-2H3,(H,12,17).
What are the key properties of 3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-1,2,4-oxadiazole-5-carbohydrazide?
3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-1,2,4-oxadiazole-5-carbohydrazide has a molecular weight of 281.23 g/mol, XLogP of -0.56, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-1,2,4-oxadiazole-5-carbohydrazide is sourced from PubChem (CID 17083039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).