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

C20H22BrN7O8 — CID 17085236

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

3-[(4-bromo-5-methyl-3-nitropyrazol-1-yl)methyl]-N-[2-[(3,4,5-trimethoxybenzoyl)amino]ethyl]-1,2,4-oxadiazole-5-carboxamide (PubChem CID 17085236) has the molecular formula C20H22BrN7O8 and a molecular weight of 568.34 g/mol. Its IUPAC name is 3-[(4-bromo-5-methyl-3-nitropyrazol-1-yl)methyl]-N-[2-[(3,4,5-trimethoxybenzoyl)amino]ethyl]-1,2,4-oxadiazole-5-carboxamide.

Molecular Properties

• Compound Name: 3-[(4-bromo-5-methyl-3-nitropyrazol-1-yl)methyl]-N-[2-[(3,4,5-trimethoxybenzoyl)amino]ethyl]-1,2,4-oxadiazole-5-carboxamide
• PubChem CID: 17085236
• Molecular Formula: C20H22BrN7O8
• Molecular Weight: 568.34 g/mol
• Exact Mass: 567.07
• IUPAC Name: 3-[(4-bromo-5-methyl-3-nitropyrazol-1-yl)methyl]-N-[2-[(3,4,5-trimethoxybenzoyl)amino]ethyl]-1,2,4-oxadiazole-5-carboxamide
• SMILES: COc1cc(C(=O)NCCNC(=O)c2nc(Cn3nc([N+](=O)[O-])c(Br)c3C)no2)cc(OC)c1OC
• InChI: InChI=1S/C20H22BrN7O8/c1-10-15(21)17(28(31)32)25-27(10)9-14-24-20(36-26-14)19(30)23-6-5-22-18(29)11-7-12(33-2)16(35-4)13(8-11)34-3/h7-8H,5-6,9H2,1-4H3,(H,22,29)(H,23,30)
• InChIKey: SWZRFQIQDDCKIN-UHFFFAOYSA-N
• XLogP: 1.48
• TPSA: 185.77 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	568.34
LogP ≤ 5	1.48
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

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-[(4-bromo-5-methyl-3-nitropyrazol-1-yl)methyl]-N-[2-[(3,4,5-trimethoxybenzoyl)amino]ethyl]-1,2,4-oxadiazole-5-carboxamide?

The IUPAC name of 3-[(4-bromo-5-methyl-3-nitropyrazol-1-yl)methyl]-N-[2-[(3,4,5-trimethoxybenzoyl)amino]ethyl]-1,2,4-oxadiazole-5-carboxamide (CID 17085236) is 3-[(4-bromo-5-methyl-3-nitropyrazol-1-yl)methyl]-N-[2-[(3,4,5-trimethoxybenzoyl)amino]ethyl]-1,2,4-oxadiazole-5-carboxamide.

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

The canonical SMILES for 3-[(4-bromo-5-methyl-3-nitropyrazol-1-yl)methyl]-N-[2-[(3,4,5-trimethoxybenzoyl)amino]ethyl]-1,2,4-oxadiazole-5-carboxamide is COc1cc(C(=O)NCCNC(=O)c2nc(Cn3nc([N+](=O)[O-])c(Br)c3C)no2)cc(OC)c1OC.

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

The InChIKey is SWZRFQIQDDCKIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22BrN7O8/c1-10-15(21)17(28(31)32)25-27(10)9-14-24-20(36-26-14)19(30)23-6-5-22-18(29)11-7-12(33-2)16(35-4)13(8-11)34-3/h7-8H,5-6,9H2,1-4H3,(H,22,29)(H,23,30).

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

3-[(4-bromo-5-methyl-3-nitropyrazol-1-yl)methyl]-N-[2-[(3,4,5-trimethoxybenzoyl)amino]ethyl]-1,2,4-oxadiazole-5-carboxamide has a molecular weight of 568.34 g/mol, XLogP of 1.48, 11 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(4-bromo-5-methyl-3-nitropyrazol-1-yl)methyl]-N-[2-[(3,4,5-trimethoxybenzoyl)amino]ethyl]-1,2,4-oxadiazole-5-carboxamide is sourced from PubChem (CID 17085236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).