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

C18H19N7O7 — CID 17083991

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

3-(3,4-dimethoxyphenyl)-N-[2-[[2-(4-nitropyrazol-1-yl)acetyl]amino]ethyl]-1,2,4-oxadiazole-5-carboxamide (PubChem CID 17083991) has the molecular formula C18H19N7O7 and a molecular weight of 445.39 g/mol. Its IUPAC name is 3-(3,4-dimethoxyphenyl)-N-[2-[[2-(4-nitropyrazol-1-yl)acetyl]amino]ethyl]-1,2,4-oxadiazole-5-carboxamide.

Molecular Properties

• Compound Name: 3-(3,4-dimethoxyphenyl)-N-[2-[[2-(4-nitropyrazol-1-yl)acetyl]amino]ethyl]-1,2,4-oxadiazole-5-carboxamide
• PubChem CID: 17083991
• Molecular Formula: C18H19N7O7
• Molecular Weight: 445.39 g/mol
• Exact Mass: 445.13
• IUPAC Name: 3-(3,4-dimethoxyphenyl)-N-[2-[[2-(4-nitropyrazol-1-yl)acetyl]amino]ethyl]-1,2,4-oxadiazole-5-carboxamide
• SMILES: COc1ccc(-c2noc(C(=O)NCCNC(=O)Cn3cc([N+](=O)[O-])cn3)n2)cc1OC
• InChI: InChI=1S/C18H19N7O7/c1-30-13-4-3-11(7-14(13)31-2)16-22-18(32-23-16)17(27)20-6-5-19-15(26)10-24-9-12(8-21-24)25(28)29/h3-4,7-9H,5-6,10H2,1-2H3,(H,19,26)(H,20,27)
• InChIKey: SHBWZMWPRPABDQ-UHFFFAOYSA-N
• XLogP: 0.40
• TPSA: 176.54 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	445.39
LogP ≤ 5	0.40
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-(3,4-dimethoxyphenyl)-N-[2-[[2-(4-nitropyrazol-1-yl)acetyl]amino]ethyl]-1,2,4-oxadiazole-5-carboxamide?

The IUPAC name of 3-(3,4-dimethoxyphenyl)-N-[2-[[2-(4-nitropyrazol-1-yl)acetyl]amino]ethyl]-1,2,4-oxadiazole-5-carboxamide (CID 17083991) is 3-(3,4-dimethoxyphenyl)-N-[2-[[2-(4-nitropyrazol-1-yl)acetyl]amino]ethyl]-1,2,4-oxadiazole-5-carboxamide.

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

The canonical SMILES for 3-(3,4-dimethoxyphenyl)-N-[2-[[2-(4-nitropyrazol-1-yl)acetyl]amino]ethyl]-1,2,4-oxadiazole-5-carboxamide is COc1ccc(-c2noc(C(=O)NCCNC(=O)Cn3cc([N+](=O)[O-])cn3)n2)cc1OC.

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

The InChIKey is SHBWZMWPRPABDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N7O7/c1-30-13-4-3-11(7-14(13)31-2)16-22-18(32-23-16)17(27)20-6-5-19-15(26)10-24-9-12(8-21-24)25(28)29/h3-4,7-9H,5-6,10H2,1-2H3,(H,19,26)(H,20,27).

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

3-(3,4-dimethoxyphenyl)-N-[2-[[2-(4-nitropyrazol-1-yl)acetyl]amino]ethyl]-1,2,4-oxadiazole-5-carboxamide has a molecular weight of 445.39 g/mol, XLogP of 0.40, 10 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(3,4-dimethoxyphenyl)-N-[2-[[2-(4-nitropyrazol-1-yl)acetyl]amino]ethyl]-1,2,4-oxadiazole-5-carboxamide is sourced from PubChem (CID 17083991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).