3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-[2-[(3-methyl-4-nitrobenzoyl)amino]ethyl]-1,2,4-oxadiazole-5-carboxamide

C19H20N8O7 — CID 17085187

About 3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-[2-[(3-methyl-4-nitrobenzoyl)amino]ethyl]-1,2,4-oxadiazole-5-carboxamide

3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-[2-[(3-methyl-4-nitrobenzoyl)amino]ethyl]-1,2,4-oxadiazole-5-carboxamide (PubChem CID 17085187) has the molecular formula C19H20N8O7 and a molecular weight of 472.42 g/mol. Its IUPAC name is 3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-[2-[(3-methyl-4-nitrobenzoyl)amino]ethyl]-1,2,4-oxadiazole-5-carboxamide.

Molecular Properties

• Compound Name: 3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-[2-[(3-methyl-4-nitrobenzoyl)amino]ethyl]-1,2,4-oxadiazole-5-carboxamide
• PubChem CID: 17085187
• Molecular Formula: C19H20N8O7
• Molecular Weight: 472.42 g/mol
• Exact Mass: 472.15
• IUPAC Name: 3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-[2-[(3-methyl-4-nitrobenzoyl)amino]ethyl]-1,2,4-oxadiazole-5-carboxamide
• SMILES: Cc1cc(C(=O)NCCNC(=O)c2nc(Cn3nc(C)c([N+](=O)[O-])c3C)no2)ccc1[N+](=O)[O-]
• InChI: InChI=1S/C19H20N8O7/c1-10-8-13(4-5-14(10)26(30)31)17(28)20-6-7-21-18(29)19-22-15(24-34-19)9-25-12(3)16(27(32)33)11(2)23-25/h4-5,8H,6-7,9H2,1-3H3,(H,20,28)(H,21,29)
• InChIKey: OHSYXOKLGPYDOO-UHFFFAOYSA-N
• XLogP: 1.22
• TPSA: 201.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	472.42
LogP ≤ 5	1.22
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-[2-[(3-methyl-4-nitrobenzoyl)amino]ethyl]-1,2,4-oxadiazole-5-carboxamide?

The IUPAC name of 3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-[2-[(3-methyl-4-nitrobenzoyl)amino]ethyl]-1,2,4-oxadiazole-5-carboxamide (CID 17085187) is 3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-[2-[(3-methyl-4-nitrobenzoyl)amino]ethyl]-1,2,4-oxadiazole-5-carboxamide.

What is the SMILES notation for 3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-[2-[(3-methyl-4-nitrobenzoyl)amino]ethyl]-1,2,4-oxadiazole-5-carboxamide?

The canonical SMILES for 3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-[2-[(3-methyl-4-nitrobenzoyl)amino]ethyl]-1,2,4-oxadiazole-5-carboxamide is Cc1cc(C(=O)NCCNC(=O)c2nc(Cn3nc(C)c([N+](=O)[O-])c3C)no2)ccc1[N+](=O)[O-].

What is the InChIKey of 3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-[2-[(3-methyl-4-nitrobenzoyl)amino]ethyl]-1,2,4-oxadiazole-5-carboxamide?

The InChIKey is OHSYXOKLGPYDOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N8O7/c1-10-8-13(4-5-14(10)26(30)31)17(28)20-6-7-21-18(29)19-22-15(24-34-19)9-25-12(3)16(27(32)33)11(2)23-25/h4-5,8H,6-7,9H2,1-3H3,(H,20,28)(H,21,29).

What are the key properties of 3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-[2-[(3-methyl-4-nitrobenzoyl)amino]ethyl]-1,2,4-oxadiazole-5-carboxamide?

3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-[2-[(3-methyl-4-nitrobenzoyl)amino]ethyl]-1,2,4-oxadiazole-5-carboxamide has a molecular weight of 472.42 g/mol, XLogP of 1.22, 9 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-[2-[(3-methyl-4-nitrobenzoyl)amino]ethyl]-1,2,4-oxadiazole-5-carboxamide is sourced from PubChem (CID 17085187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).