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

C10H12N6O4 — CID 5299776

IUPAC3-[(3-nitropyrazol-1-yl)methyl]-N-propan-2-yl-1,2,4-oxadiazole-5-carboxamide
SMILESCC(C)NC(=O)c1nc(Cn2ccc([N+](=O)[O-])n2)no1
InChIInChI=1S/C10H12N6O4/c1-6(2)11-9(17)10-12-7(14-20-10)5-15-4-3-8(13-15)16(18)19/h3-4,6H,5H2,1-2H3,(H,11,17)
InChIKeyGYSDJQDAWFFBLP-UHFFFAOYSA-N
MW280.24 g/mol
LogP0.36
Rot. Bonds5

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

3-[(3-nitropyrazol-1-yl)methyl]-N-propan-2-yl-1,2,4-oxadiazole-5-carboxamide (PubChem CID 5299776) has the molecular formula C10H12N6O4 and a molecular weight of 280.24 g/mol. Its IUPAC name is 3-[(3-nitropyrazol-1-yl)methyl]-N-propan-2-yl-1,2,4-oxadiazole-5-carboxamide.

Molecular Properties

Compound Name3-[(3-nitropyrazol-1-yl)methyl]-N-propan-2-yl-1,2,4-oxadiazole-5-carboxamide
PubChem CID5299776
Molecular FormulaC10H12N6O4
Molecular Weight280.24 g/mol
Exact Mass280.09
IUPAC Name3-[(3-nitropyrazol-1-yl)methyl]-N-propan-2-yl-1,2,4-oxadiazole-5-carboxamide
SMILESCC(C)NC(=O)c1nc(Cn2ccc([N+](=O)[O-])n2)no1
InChIInChI=1S/C10H12N6O4/c1-6(2)11-9(17)10-12-7(14-20-10)5-15-4-3-8(13-15)16(18)19/h3-4,6H,5H2,1-2H3,(H,11,17)
InChIKeyGYSDJQDAWFFBLP-UHFFFAOYSA-N
XLogP0.36
TPSA128.98 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.24
LogP ≤ 50.36
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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Frequently Asked Questions

What is the IUPAC name of 3-[(3-nitropyrazol-1-yl)methyl]-N-propan-2-yl-1,2,4-oxadiazole-5-carboxamide?
The IUPAC name of 3-[(3-nitropyrazol-1-yl)methyl]-N-propan-2-yl-1,2,4-oxadiazole-5-carboxamide (CID 5299776) is 3-[(3-nitropyrazol-1-yl)methyl]-N-propan-2-yl-1,2,4-oxadiazole-5-carboxamide.
What is the SMILES notation for 3-[(3-nitropyrazol-1-yl)methyl]-N-propan-2-yl-1,2,4-oxadiazole-5-carboxamide?
The canonical SMILES for 3-[(3-nitropyrazol-1-yl)methyl]-N-propan-2-yl-1,2,4-oxadiazole-5-carboxamide is CC(C)NC(=O)c1nc(Cn2ccc([N+](=O)[O-])n2)no1.
What is the InChIKey of 3-[(3-nitropyrazol-1-yl)methyl]-N-propan-2-yl-1,2,4-oxadiazole-5-carboxamide?
The InChIKey is GYSDJQDAWFFBLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N6O4/c1-6(2)11-9(17)10-12-7(14-20-10)5-15-4-3-8(13-15)16(18)19/h3-4,6H,5H2,1-2H3,(H,11,17).
What are the key properties of 3-[(3-nitropyrazol-1-yl)methyl]-N-propan-2-yl-1,2,4-oxadiazole-5-carboxamide?
3-[(3-nitropyrazol-1-yl)methyl]-N-propan-2-yl-1,2,4-oxadiazole-5-carboxamide has a molecular weight of 280.24 g/mol, XLogP of 0.36, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-nitropyrazol-1-yl)methyl]-N-propan-2-yl-1,2,4-oxadiazole-5-carboxamide is sourced from PubChem (CID 5299776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).