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

C12H14N6O5 — CID 5298141

IUPAC3-[(3-nitropyrazol-1-yl)methyl]-N-(oxolan-2-ylmethyl)-1,2,4-oxadiazole-5-carboxamide
SMILESO=C(NCC1CCCO1)c1nc(Cn2ccc([N+](=O)[O-])n2)no1
InChIInChI=1S/C12H14N6O5/c19-11(13-6-8-2-1-5-22-8)12-14-9(16-23-12)7-17-4-3-10(15-17)18(20)21/h3-4,8H,1-2,5-7H2,(H,13,19)
InChIKeyFOLILKPXXJUVFF-UHFFFAOYSA-N
MW322.28 g/mol
LogP0.13
Rot. Bonds6

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

3-[(3-nitropyrazol-1-yl)methyl]-N-(oxolan-2-ylmethyl)-1,2,4-oxadiazole-5-carboxamide (PubChem CID 5298141) has the molecular formula C12H14N6O5 and a molecular weight of 322.28 g/mol. Its IUPAC name is 3-[(3-nitropyrazol-1-yl)methyl]-N-(oxolan-2-ylmethyl)-1,2,4-oxadiazole-5-carboxamide.

Molecular Properties

Compound Name3-[(3-nitropyrazol-1-yl)methyl]-N-(oxolan-2-ylmethyl)-1,2,4-oxadiazole-5-carboxamide
PubChem CID5298141
Molecular FormulaC12H14N6O5
Molecular Weight322.28 g/mol
Exact Mass322.10
IUPAC Name3-[(3-nitropyrazol-1-yl)methyl]-N-(oxolan-2-ylmethyl)-1,2,4-oxadiazole-5-carboxamide
SMILESO=C(NCC1CCCO1)c1nc(Cn2ccc([N+](=O)[O-])n2)no1
InChIInChI=1S/C12H14N6O5/c19-11(13-6-8-2-1-5-22-8)12-14-9(16-23-12)7-17-4-3-10(15-17)18(20)21/h3-4,8H,1-2,5-7H2,(H,13,19)
InChIKeyFOLILKPXXJUVFF-UHFFFAOYSA-N
XLogP0.13
TPSA138.21 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.28
LogP ≤ 50.13
H-Bond Donors ≤ 51
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

N-cyclopropyl-3-[(3-nitropyrazol-1-yl)methyl]-1,2,4-oxadiazole-5-carboxamide
CID 5298143
2-(3-nitropyrazolyl)-N-(oxolan-2-ylmethyl)acetamide
CID 2980596
3-[(4-nitro-1H-pyrazol-1-yl)methyl]-N-[(oxolan-2-yl)methyl]-1,2,4-oxadiazole-5-carboxamide
CID 1512437
3-[(4-nitropyrazol-1-yl)methyl]-N-(oxolan-2-ylmethyl)-1,2,4-oxadiazole-5-carboxamide
CID 5296680
2-(3-Nitro-1H-pyrazol-1-YL)-N-[(oxolan-2-YL)methyl]acetamide
CID 1508284
3-[(4-nitropyrazol-1-yl)methyl]-N-[[(2S)-oxolan-2-yl]methyl]-1,2,4-oxadiazole-5-carboxamide
CID 1512438
N-(cyclohexylmethyl)-3-[(3-nitropyrazol-1-yl)methyl]-1,2,4-oxadiazole-5-carboxamide
CID 5298762
N-methyl-3-[(3-nitro-1H-pyrazol-1-yl)methyl]-1,2,4-oxadiazole-5-carboxamide
CID 5299775
3-[(3-nitro-1H-pyrazol-1-yl)methyl]-N-(propan-2-yl)-1,2,4-oxadiazole-5-carboxamide
CID 5299776
N-(2-methoxyethyl)-3-[(3-nitro-1H-pyrazol-1-yl)methyl]-1,2,4-oxadiazole-5-carboxamide
CID 5299777
N-(3-morpholin-4-ylpropyl)-3-[(3-nitropyrazol-1-yl)methyl]-1,2,4-oxadiazole-5-carboxamide
CID 5303307
N-[2-(diethylamino)ethyl]-3-[(3-nitropyrazol-1-yl)methyl]-1,2,4-oxadiazole-5-carboxamide
CID 5303471

Frequently Asked Questions

What is the IUPAC name of 3-[(3-nitropyrazol-1-yl)methyl]-N-(oxolan-2-ylmethyl)-1,2,4-oxadiazole-5-carboxamide?
The IUPAC name of 3-[(3-nitropyrazol-1-yl)methyl]-N-(oxolan-2-ylmethyl)-1,2,4-oxadiazole-5-carboxamide (CID 5298141) is 3-[(3-nitropyrazol-1-yl)methyl]-N-(oxolan-2-ylmethyl)-1,2,4-oxadiazole-5-carboxamide.
What is the SMILES notation for 3-[(3-nitropyrazol-1-yl)methyl]-N-(oxolan-2-ylmethyl)-1,2,4-oxadiazole-5-carboxamide?
The canonical SMILES for 3-[(3-nitropyrazol-1-yl)methyl]-N-(oxolan-2-ylmethyl)-1,2,4-oxadiazole-5-carboxamide is O=C(NCC1CCCO1)c1nc(Cn2ccc([N+](=O)[O-])n2)no1.
What is the InChIKey of 3-[(3-nitropyrazol-1-yl)methyl]-N-(oxolan-2-ylmethyl)-1,2,4-oxadiazole-5-carboxamide?
The InChIKey is FOLILKPXXJUVFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N6O5/c19-11(13-6-8-2-1-5-22-8)12-14-9(16-23-12)7-17-4-3-10(15-17)18(20)21/h3-4,8H,1-2,5-7H2,(H,13,19).
What are the key properties of 3-[(3-nitropyrazol-1-yl)methyl]-N-(oxolan-2-ylmethyl)-1,2,4-oxadiazole-5-carboxamide?
3-[(3-nitropyrazol-1-yl)methyl]-N-(oxolan-2-ylmethyl)-1,2,4-oxadiazole-5-carboxamide has a molecular weight of 322.28 g/mol, XLogP of 0.13, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-nitropyrazol-1-yl)methyl]-N-(oxolan-2-ylmethyl)-1,2,4-oxadiazole-5-carboxamide is sourced from PubChem (CID 5298141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).