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

C14H12BrN7O4 — CID 17082926

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

3-[(4-bromo-5-methyl-3-nitropyrazol-1-yl)methyl]-N-(pyridin-3-ylmethyl)-1,2,4-oxadiazole-5-carboxamide (PubChem CID 17082926) has the molecular formula C14H12BrN7O4 and a molecular weight of 422.20 g/mol. Its IUPAC name is 3-[(4-bromo-5-methyl-3-nitropyrazol-1-yl)methyl]-N-(pyridin-3-ylmethyl)-1,2,4-oxadiazole-5-carboxamide.

Molecular Properties

• Compound Name: 3-[(4-bromo-5-methyl-3-nitropyrazol-1-yl)methyl]-N-(pyridin-3-ylmethyl)-1,2,4-oxadiazole-5-carboxamide
• PubChem CID: 17082926
• Molecular Formula: C14H12BrN7O4
• Molecular Weight: 422.20 g/mol
• Exact Mass: 421.01
• IUPAC Name: 3-[(4-bromo-5-methyl-3-nitropyrazol-1-yl)methyl]-N-(pyridin-3-ylmethyl)-1,2,4-oxadiazole-5-carboxamide
• SMILES: Cc1c(Br)c([N+](=O)[O-])nn1Cc1noc(C(=O)NCc2cccnc2)n1
• InChI: InChI=1S/C14H12BrN7O4/c1-8-11(15)12(22(24)25)19-21(8)7-10-18-14(26-20-10)13(23)17-6-9-3-2-4-16-5-9/h2-5H,6-7H2,1H3,(H,17,23)
• InChIKey: OQDJCDJXXGICHU-UHFFFAOYSA-N
• XLogP: 1.62
• TPSA: 141.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	422.20
LogP ≤ 5	1.62
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[(4-bromo-5-methyl-3-nitropyrazol-1-yl)methyl]-N-(pyridin-3-ylmethyl)-1,2,4-oxadiazole-5-carboxamide?

The IUPAC name of 3-[(4-bromo-5-methyl-3-nitropyrazol-1-yl)methyl]-N-(pyridin-3-ylmethyl)-1,2,4-oxadiazole-5-carboxamide (CID 17082926) is 3-[(4-bromo-5-methyl-3-nitropyrazol-1-yl)methyl]-N-(pyridin-3-ylmethyl)-1,2,4-oxadiazole-5-carboxamide.

What is the SMILES notation for 3-[(4-bromo-5-methyl-3-nitropyrazol-1-yl)methyl]-N-(pyridin-3-ylmethyl)-1,2,4-oxadiazole-5-carboxamide?

The canonical SMILES for 3-[(4-bromo-5-methyl-3-nitropyrazol-1-yl)methyl]-N-(pyridin-3-ylmethyl)-1,2,4-oxadiazole-5-carboxamide is Cc1c(Br)c([N+](=O)[O-])nn1Cc1noc(C(=O)NCc2cccnc2)n1.

What is the InChIKey of 3-[(4-bromo-5-methyl-3-nitropyrazol-1-yl)methyl]-N-(pyridin-3-ylmethyl)-1,2,4-oxadiazole-5-carboxamide?

The InChIKey is OQDJCDJXXGICHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12BrN7O4/c1-8-11(15)12(22(24)25)19-21(8)7-10-18-14(26-20-10)13(23)17-6-9-3-2-4-16-5-9/h2-5H,6-7H2,1H3,(H,17,23).

What are the key properties of 3-[(4-bromo-5-methyl-3-nitropyrazol-1-yl)methyl]-N-(pyridin-3-ylmethyl)-1,2,4-oxadiazole-5-carboxamide?

3-[(4-bromo-5-methyl-3-nitropyrazol-1-yl)methyl]-N-(pyridin-3-ylmethyl)-1,2,4-oxadiazole-5-carboxamide has a molecular weight of 422.20 g/mol, XLogP of 1.62, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(4-bromo-5-methyl-3-nitropyrazol-1-yl)methyl]-N-(pyridin-3-ylmethyl)-1,2,4-oxadiazole-5-carboxamide is sourced from PubChem (CID 17082926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).