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

C14H13N7O4 — CID 5299453

IUPAC3-[(3-nitropyrazol-1-yl)methyl]-N-(2-pyridin-2-ylethyl)-1,2,4-oxadiazole-5-carboxamide
SMILESO=C(NCCc1ccccn1)c1nc(Cn2ccc([N+](=O)[O-])n2)no1
InChIInChI=1S/C14H13N7O4/c22-13(16-7-4-10-3-1-2-6-15-10)14-17-11(19-25-14)9-20-8-5-12(18-20)21(23)24/h1-3,5-6,8H,4,7,9H2,(H,16,22)
InChIKeyDZYHIAKFGRAJLJ-UHFFFAOYSA-N
MW343.30 g/mol
LogP0.59
Rot. Bonds7

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

3-[(3-nitropyrazol-1-yl)methyl]-N-(2-pyridin-2-ylethyl)-1,2,4-oxadiazole-5-carboxamide (PubChem CID 5299453) has the molecular formula C14H13N7O4 and a molecular weight of 343.30 g/mol. Its IUPAC name is 3-[(3-nitropyrazol-1-yl)methyl]-N-(2-pyridin-2-ylethyl)-1,2,4-oxadiazole-5-carboxamide.

Molecular Properties

Compound Name3-[(3-nitropyrazol-1-yl)methyl]-N-(2-pyridin-2-ylethyl)-1,2,4-oxadiazole-5-carboxamide
PubChem CID5299453
Molecular FormulaC14H13N7O4
Molecular Weight343.30 g/mol
Exact Mass343.10
IUPAC Name3-[(3-nitropyrazol-1-yl)methyl]-N-(2-pyridin-2-ylethyl)-1,2,4-oxadiazole-5-carboxamide
SMILESO=C(NCCc1ccccn1)c1nc(Cn2ccc([N+](=O)[O-])n2)no1
InChIInChI=1S/C14H13N7O4/c22-13(16-7-4-10-3-1-2-6-15-10)14-17-11(19-25-14)9-20-8-5-12(18-20)21(23)24/h1-3,5-6,8H,4,7,9H2,(H,16,22)
InChIKeyDZYHIAKFGRAJLJ-UHFFFAOYSA-N
XLogP0.59
TPSA141.87 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.30
LogP ≤ 50.59
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-(2-pyridin-2-ylethyl)-1,2,4-oxadiazole-5-carboxamide?
The IUPAC name of 3-[(3-nitropyrazol-1-yl)methyl]-N-(2-pyridin-2-ylethyl)-1,2,4-oxadiazole-5-carboxamide (CID 5299453) is 3-[(3-nitropyrazol-1-yl)methyl]-N-(2-pyridin-2-ylethyl)-1,2,4-oxadiazole-5-carboxamide.
What is the SMILES notation for 3-[(3-nitropyrazol-1-yl)methyl]-N-(2-pyridin-2-ylethyl)-1,2,4-oxadiazole-5-carboxamide?
The canonical SMILES for 3-[(3-nitropyrazol-1-yl)methyl]-N-(2-pyridin-2-ylethyl)-1,2,4-oxadiazole-5-carboxamide is O=C(NCCc1ccccn1)c1nc(Cn2ccc([N+](=O)[O-])n2)no1.
What is the InChIKey of 3-[(3-nitropyrazol-1-yl)methyl]-N-(2-pyridin-2-ylethyl)-1,2,4-oxadiazole-5-carboxamide?
The InChIKey is DZYHIAKFGRAJLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N7O4/c22-13(16-7-4-10-3-1-2-6-15-10)14-17-11(19-25-14)9-20-8-5-12(18-20)21(23)24/h1-3,5-6,8H,4,7,9H2,(H,16,22).
What are the key properties of 3-[(3-nitropyrazol-1-yl)methyl]-N-(2-pyridin-2-ylethyl)-1,2,4-oxadiazole-5-carboxamide?
3-[(3-nitropyrazol-1-yl)methyl]-N-(2-pyridin-2-ylethyl)-1,2,4-oxadiazole-5-carboxamide has a molecular weight of 343.30 g/mol, XLogP of 0.59, 7 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-(2-pyridin-2-ylethyl)-1,2,4-oxadiazole-5-carboxamide is sourced from PubChem (CID 5299453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).