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

C12H10N6O4S — CID 5299770

IUPAC3-[(3-nitropyrazol-1-yl)methyl]-N-(thiophen-2-ylmethyl)-1,2,4-oxadiazole-5-carboxamide
SMILESO=C(NCc1cccs1)c1nc(Cn2ccc([N+](=O)[O-])n2)no1
InChIInChI=1S/C12H10N6O4S/c19-11(13-6-8-2-1-5-23-8)12-14-9(16-22-12)7-17-4-3-10(15-17)18(20)21/h1-5H,6-7H2,(H,13,19)
InChIKeyWRAYEUVKKPHSEZ-UHFFFAOYSA-N
MW334.32 g/mol
LogP1.21
Rot. Bonds6

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

3-[(3-nitropyrazol-1-yl)methyl]-N-(thiophen-2-ylmethyl)-1,2,4-oxadiazole-5-carboxamide (PubChem CID 5299770) has the molecular formula C12H10N6O4S and a molecular weight of 334.32 g/mol. Its IUPAC name is 3-[(3-nitropyrazol-1-yl)methyl]-N-(thiophen-2-ylmethyl)-1,2,4-oxadiazole-5-carboxamide.

Molecular Properties

Compound Name3-[(3-nitropyrazol-1-yl)methyl]-N-(thiophen-2-ylmethyl)-1,2,4-oxadiazole-5-carboxamide
PubChem CID5299770
Molecular FormulaC12H10N6O4S
Molecular Weight334.32 g/mol
Exact Mass334.05
IUPAC Name3-[(3-nitropyrazol-1-yl)methyl]-N-(thiophen-2-ylmethyl)-1,2,4-oxadiazole-5-carboxamide
SMILESO=C(NCc1cccs1)c1nc(Cn2ccc([N+](=O)[O-])n2)no1
InChIInChI=1S/C12H10N6O4S/c19-11(13-6-8-2-1-5-23-8)12-14-9(16-22-12)7-17-4-3-10(15-17)18(20)21/h1-5H,6-7H2,(H,13,19)
InChIKeyWRAYEUVKKPHSEZ-UHFFFAOYSA-N
XLogP1.21
TPSA128.98 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.32
LogP ≤ 51.21
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-(thiophen-2-ylmethyl)-1,2,4-oxadiazole-5-carboxamide?
The IUPAC name of 3-[(3-nitropyrazol-1-yl)methyl]-N-(thiophen-2-ylmethyl)-1,2,4-oxadiazole-5-carboxamide (CID 5299770) is 3-[(3-nitropyrazol-1-yl)methyl]-N-(thiophen-2-ylmethyl)-1,2,4-oxadiazole-5-carboxamide.
What is the SMILES notation for 3-[(3-nitropyrazol-1-yl)methyl]-N-(thiophen-2-ylmethyl)-1,2,4-oxadiazole-5-carboxamide?
The canonical SMILES for 3-[(3-nitropyrazol-1-yl)methyl]-N-(thiophen-2-ylmethyl)-1,2,4-oxadiazole-5-carboxamide is O=C(NCc1cccs1)c1nc(Cn2ccc([N+](=O)[O-])n2)no1.
What is the InChIKey of 3-[(3-nitropyrazol-1-yl)methyl]-N-(thiophen-2-ylmethyl)-1,2,4-oxadiazole-5-carboxamide?
The InChIKey is WRAYEUVKKPHSEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N6O4S/c19-11(13-6-8-2-1-5-23-8)12-14-9(16-22-12)7-17-4-3-10(15-17)18(20)21/h1-5H,6-7H2,(H,13,19).
What are the key properties of 3-[(3-nitropyrazol-1-yl)methyl]-N-(thiophen-2-ylmethyl)-1,2,4-oxadiazole-5-carboxamide?
3-[(3-nitropyrazol-1-yl)methyl]-N-(thiophen-2-ylmethyl)-1,2,4-oxadiazole-5-carboxamide has a molecular weight of 334.32 g/mol, XLogP of 1.21, 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-(thiophen-2-ylmethyl)-1,2,4-oxadiazole-5-carboxamide is sourced from PubChem (CID 5299770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).