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

C19H21N7O8 — CID 5311700

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

3-[(4-nitropyrazol-1-yl)methyl]-N-[2-[(3,4,5-trimethoxybenzoyl)amino]ethyl]-1,2,4-oxadiazole-5-carboxamide (PubChem CID 5311700) has the molecular formula C19H21N7O8 and a molecular weight of 475.42 g/mol. Its IUPAC name is 3-[(4-nitropyrazol-1-yl)methyl]-N-[2-[(3,4,5-trimethoxybenzoyl)amino]ethyl]-1,2,4-oxadiazole-5-carboxamide.

Molecular Properties

• Compound Name: 3-[(4-nitropyrazol-1-yl)methyl]-N-[2-[(3,4,5-trimethoxybenzoyl)amino]ethyl]-1,2,4-oxadiazole-5-carboxamide
• PubChem CID: 5311700
• Molecular Formula: C19H21N7O8
• Molecular Weight: 475.42 g/mol
• Exact Mass: 475.15
• IUPAC Name: 3-[(4-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(Cn3cc([N+](=O)[O-])cn3)no2)cc(OC)c1OC
• InChI: InChI=1S/C19H21N7O8/c1-31-13-6-11(7-14(32-2)16(13)33-3)17(27)20-4-5-21-18(28)19-23-15(24-34-19)10-25-9-12(8-22-25)26(29)30/h6-9H,4-5,10H2,1-3H3,(H,20,27)(H,21,28)
• InChIKey: CDIIZLAHOUFFOB-UHFFFAOYSA-N
• XLogP: 0.41
• TPSA: 185.77 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	475.42
LogP ≤ 5	0.41
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-nitropyrazol-1-yl)methyl]-N-[2-[(3,4,5-trimethoxybenzoyl)amino]ethyl]-1,2,4-oxadiazole-5-carboxamide?

The IUPAC name of 3-[(4-nitropyrazol-1-yl)methyl]-N-[2-[(3,4,5-trimethoxybenzoyl)amino]ethyl]-1,2,4-oxadiazole-5-carboxamide (CID 5311700) is 3-[(4-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-nitropyrazol-1-yl)methyl]-N-[2-[(3,4,5-trimethoxybenzoyl)amino]ethyl]-1,2,4-oxadiazole-5-carboxamide?

The canonical SMILES for 3-[(4-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(Cn3cc([N+](=O)[O-])cn3)no2)cc(OC)c1OC.

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

The InChIKey is CDIIZLAHOUFFOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N7O8/c1-31-13-6-11(7-14(32-2)16(13)33-3)17(27)20-4-5-21-18(28)19-23-15(24-34-19)10-25-9-12(8-22-25)26(29)30/h6-9H,4-5,10H2,1-3H3,(H,20,27)(H,21,28).

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

3-[(4-nitropyrazol-1-yl)methyl]-N-[2-[(3,4,5-trimethoxybenzoyl)amino]ethyl]-1,2,4-oxadiazole-5-carboxamide has a molecular weight of 475.42 g/mol, XLogP of 0.41, 11 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(4-nitropyrazol-1-yl)methyl]-N-[2-[(3,4,5-trimethoxybenzoyl)amino]ethyl]-1,2,4-oxadiazole-5-carboxamide is sourced from PubChem (CID 5311700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).