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

C12H14N6O4 — CID 17083047

IUPACN-cyclopropyl-3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-1,2,4-oxadiazole-5-carboxamide
SMILESCc1nn(Cc2noc(C(=O)NC3CC3)n2)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C12H14N6O4/c1-6-10(18(20)21)7(2)17(15-6)5-9-14-12(22-16-9)11(19)13-8-3-4-8/h8H,3-5H2,1-2H3,(H,13,19)
InChIKeyLYFUHLZBTGAVEQ-UHFFFAOYSA-N
MW306.28 g/mol
LogP0.73
Rot. Bonds5

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

N-cyclopropyl-3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-1,2,4-oxadiazole-5-carboxamide (PubChem CID 17083047) has the molecular formula C12H14N6O4 and a molecular weight of 306.28 g/mol. Its IUPAC name is N-cyclopropyl-3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-1,2,4-oxadiazole-5-carboxamide.

Molecular Properties

Compound NameN-cyclopropyl-3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-1,2,4-oxadiazole-5-carboxamide
PubChem CID17083047
Molecular FormulaC12H14N6O4
Molecular Weight306.28 g/mol
Exact Mass306.11
IUPAC NameN-cyclopropyl-3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-1,2,4-oxadiazole-5-carboxamide
SMILESCc1nn(Cc2noc(C(=O)NC3CC3)n2)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C12H14N6O4/c1-6-10(18(20)21)7(2)17(15-6)5-9-14-12(22-16-9)11(19)13-8-3-4-8/h8H,3-5H2,1-2H3,(H,13,19)
InChIKeyLYFUHLZBTGAVEQ-UHFFFAOYSA-N
XLogP0.73
TPSA128.98 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.28
LogP ≤ 50.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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
3-[(4-chloro-5-methyl-3-nitropyrazol-1-yl)methyl]-N-cyclopropyl-1,2,4-oxadiazole-5-carboxamide
CID 17083087
N-cyclopropyl-3-[(4-iodo-3,5-dimethylpyrazol-1-yl)methyl]-1,2,4-oxadiazole-5-carboxamide
CID 17082850
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-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
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
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-[[2-(2-methylphenoxy)acetyl]amino]ethyl]-1,2,4-oxadiazole-5-carboxamide
CID 17085191

Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-1,2,4-oxadiazole-5-carboxamide?
The IUPAC name of N-cyclopropyl-3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-1,2,4-oxadiazole-5-carboxamide (CID 17083047) is N-cyclopropyl-3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-1,2,4-oxadiazole-5-carboxamide.
What is the SMILES notation for N-cyclopropyl-3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-1,2,4-oxadiazole-5-carboxamide?
The canonical SMILES for N-cyclopropyl-3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-1,2,4-oxadiazole-5-carboxamide is Cc1nn(Cc2noc(C(=O)NC3CC3)n2)c(C)c1[N+](=O)[O-].
What is the InChIKey of N-cyclopropyl-3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-1,2,4-oxadiazole-5-carboxamide?
The InChIKey is LYFUHLZBTGAVEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N6O4/c1-6-10(18(20)21)7(2)17(15-6)5-9-14-12(22-16-9)11(19)13-8-3-4-8/h8H,3-5H2,1-2H3,(H,13,19).
What are the key properties of N-cyclopropyl-3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-1,2,4-oxadiazole-5-carboxamide?
N-cyclopropyl-3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-1,2,4-oxadiazole-5-carboxamide has a molecular weight of 306.28 g/mol, XLogP of 0.73, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-1,2,4-oxadiazole-5-carboxamide is sourced from PubChem (CID 17083047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).