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

C13H11N7O4 — CID 5298142

IUPAC3-[(3-nitropyrazol-1-yl)methyl]-N-(pyridin-2-ylmethyl)-1,2,4-oxadiazole-5-carboxamide
SMILESO=C(NCc1ccccn1)c1nc(Cn2ccc([N+](=O)[O-])n2)no1
InChIInChI=1S/C13H11N7O4/c21-12(15-7-9-3-1-2-5-14-9)13-16-10(18-24-13)8-19-6-4-11(17-19)20(22)23/h1-6H,7-8H2,(H,15,21)
InChIKeyCUGDZYRUVOOOJS-UHFFFAOYSA-N
MW329.28 g/mol
LogP0.55
Rot. Bonds6

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

3-[(3-nitropyrazol-1-yl)methyl]-N-(pyridin-2-ylmethyl)-1,2,4-oxadiazole-5-carboxamide (PubChem CID 5298142) has the molecular formula C13H11N7O4 and a molecular weight of 329.28 g/mol. Its IUPAC name is 3-[(3-nitropyrazol-1-yl)methyl]-N-(pyridin-2-ylmethyl)-1,2,4-oxadiazole-5-carboxamide.

Molecular Properties

Compound Name3-[(3-nitropyrazol-1-yl)methyl]-N-(pyridin-2-ylmethyl)-1,2,4-oxadiazole-5-carboxamide
PubChem CID5298142
Molecular FormulaC13H11N7O4
Molecular Weight329.28 g/mol
Exact Mass329.09
IUPAC Name3-[(3-nitropyrazol-1-yl)methyl]-N-(pyridin-2-ylmethyl)-1,2,4-oxadiazole-5-carboxamide
SMILESO=C(NCc1ccccn1)c1nc(Cn2ccc([N+](=O)[O-])n2)no1
InChIInChI=1S/C13H11N7O4/c21-12(15-7-9-3-1-2-5-14-9)13-16-10(18-24-13)8-19-6-4-11(17-19)20(22)23/h1-6H,7-8H2,(H,15,21)
InChIKeyCUGDZYRUVOOOJS-UHFFFAOYSA-N
XLogP0.55
TPSA141.87 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.28
LogP ≤ 50.55
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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Frequently Asked Questions

What is the IUPAC name of 3-[(3-nitropyrazol-1-yl)methyl]-N-(pyridin-2-ylmethyl)-1,2,4-oxadiazole-5-carboxamide?
The IUPAC name of 3-[(3-nitropyrazol-1-yl)methyl]-N-(pyridin-2-ylmethyl)-1,2,4-oxadiazole-5-carboxamide (CID 5298142) is 3-[(3-nitropyrazol-1-yl)methyl]-N-(pyridin-2-ylmethyl)-1,2,4-oxadiazole-5-carboxamide.
What is the SMILES notation for 3-[(3-nitropyrazol-1-yl)methyl]-N-(pyridin-2-ylmethyl)-1,2,4-oxadiazole-5-carboxamide?
The canonical SMILES for 3-[(3-nitropyrazol-1-yl)methyl]-N-(pyridin-2-ylmethyl)-1,2,4-oxadiazole-5-carboxamide is O=C(NCc1ccccn1)c1nc(Cn2ccc([N+](=O)[O-])n2)no1.
What is the InChIKey of 3-[(3-nitropyrazol-1-yl)methyl]-N-(pyridin-2-ylmethyl)-1,2,4-oxadiazole-5-carboxamide?
The InChIKey is CUGDZYRUVOOOJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11N7O4/c21-12(15-7-9-3-1-2-5-14-9)13-16-10(18-24-13)8-19-6-4-11(17-19)20(22)23/h1-6H,7-8H2,(H,15,21).
What are the key properties of 3-[(3-nitropyrazol-1-yl)methyl]-N-(pyridin-2-ylmethyl)-1,2,4-oxadiazole-5-carboxamide?
3-[(3-nitropyrazol-1-yl)methyl]-N-(pyridin-2-ylmethyl)-1,2,4-oxadiazole-5-carboxamide has a molecular weight of 329.28 g/mol, XLogP of 0.55, 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-(pyridin-2-ylmethyl)-1,2,4-oxadiazole-5-carboxamide is sourced from PubChem (CID 5298142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).