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

C20H23ClN6O6 — CID 17083109

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

3-[(4-chloro-5-methyl-3-nitropyrazol-1-yl)methyl]-N-[2-(3,4-diethoxyphenyl)ethyl]-1,2,4-oxadiazole-5-carboxamide (PubChem CID 17083109) has the molecular formula C20H23ClN6O6 and a molecular weight of 478.89 g/mol. Its IUPAC name is 3-[(4-chloro-5-methyl-3-nitropyrazol-1-yl)methyl]-N-[2-(3,4-diethoxyphenyl)ethyl]-1,2,4-oxadiazole-5-carboxamide.

Molecular Properties

• Compound Name: 3-[(4-chloro-5-methyl-3-nitropyrazol-1-yl)methyl]-N-[2-(3,4-diethoxyphenyl)ethyl]-1,2,4-oxadiazole-5-carboxamide
• PubChem CID: 17083109
• Molecular Formula: C20H23ClN6O6
• Molecular Weight: 478.89 g/mol
• Exact Mass: 478.14
• IUPAC Name: 3-[(4-chloro-5-methyl-3-nitropyrazol-1-yl)methyl]-N-[2-(3,4-diethoxyphenyl)ethyl]-1,2,4-oxadiazole-5-carboxamide
• SMILES: CCOc1ccc(CCNC(=O)c2nc(Cn3nc([N+](=O)[O-])c(Cl)c3C)no2)cc1OCC
• InChI: InChI=1S/C20H23ClN6O6/c1-4-31-14-7-6-13(10-15(14)32-5-2)8-9-22-19(28)20-23-16(25-33-20)11-26-12(3)17(21)18(24-26)27(29)30/h6-7,10H,4-5,8-9,11H2,1-3H3,(H,22,28)
• InChIKey: VSJWZYPPCPBIAQ-UHFFFAOYSA-N
• XLogP: 2.95
• TPSA: 147.44 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	478.89
LogP ≤ 5	2.95
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

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-chloro-5-methyl-3-nitropyrazol-1-yl)methyl]-N-[2-(3,4-diethoxyphenyl)ethyl]-1,2,4-oxadiazole-5-carboxamide?

The IUPAC name of 3-[(4-chloro-5-methyl-3-nitropyrazol-1-yl)methyl]-N-[2-(3,4-diethoxyphenyl)ethyl]-1,2,4-oxadiazole-5-carboxamide (CID 17083109) is 3-[(4-chloro-5-methyl-3-nitropyrazol-1-yl)methyl]-N-[2-(3,4-diethoxyphenyl)ethyl]-1,2,4-oxadiazole-5-carboxamide.

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

The canonical SMILES for 3-[(4-chloro-5-methyl-3-nitropyrazol-1-yl)methyl]-N-[2-(3,4-diethoxyphenyl)ethyl]-1,2,4-oxadiazole-5-carboxamide is CCOc1ccc(CCNC(=O)c2nc(Cn3nc([N+](=O)[O-])c(Cl)c3C)no2)cc1OCC.

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

The InChIKey is VSJWZYPPCPBIAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23ClN6O6/c1-4-31-14-7-6-13(10-15(14)32-5-2)8-9-22-19(28)20-23-16(25-33-20)11-26-12(3)17(21)18(24-26)27(29)30/h6-7,10H,4-5,8-9,11H2,1-3H3,(H,22,28).

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

3-[(4-chloro-5-methyl-3-nitropyrazol-1-yl)methyl]-N-[2-(3,4-diethoxyphenyl)ethyl]-1,2,4-oxadiazole-5-carboxamide has a molecular weight of 478.89 g/mol, XLogP of 2.95, 11 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(4-chloro-5-methyl-3-nitropyrazol-1-yl)methyl]-N-[2-(3,4-diethoxyphenyl)ethyl]-1,2,4-oxadiazole-5-carboxamide is sourced from PubChem (CID 17083109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).