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

C17H15Cl2N7O5 — CID 17084664

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

N-[2-[(2,4-dichlorobenzoyl)amino]ethyl]-3-[(5-methyl-3-nitropyrazol-1-yl)methyl]-1,2,4-oxadiazole-5-carboxamide (PubChem CID 17084664) has the molecular formula C17H15Cl2N7O5 and a molecular weight of 468.26 g/mol. Its IUPAC name is N-[2-[(2,4-dichlorobenzoyl)amino]ethyl]-3-[(5-methyl-3-nitropyrazol-1-yl)methyl]-1,2,4-oxadiazole-5-carboxamide.

Molecular Properties

• Compound Name: N-[2-[(2,4-dichlorobenzoyl)amino]ethyl]-3-[(5-methyl-3-nitropyrazol-1-yl)methyl]-1,2,4-oxadiazole-5-carboxamide
• PubChem CID: 17084664
• Molecular Formula: C17H15Cl2N7O5
• Molecular Weight: 468.26 g/mol
• Exact Mass: 467.05
• IUPAC Name: N-[2-[(2,4-dichlorobenzoyl)amino]ethyl]-3-[(5-methyl-3-nitropyrazol-1-yl)methyl]-1,2,4-oxadiazole-5-carboxamide
• SMILES: Cc1cc([N+](=O)[O-])nn1Cc1noc(C(=O)NCCNC(=O)c2ccc(Cl)cc2Cl)n1
• InChI: InChI=1S/C17H15Cl2N7O5/c1-9-6-14(26(29)30)23-25(9)8-13-22-17(31-24-13)16(28)21-5-4-20-15(27)11-3-2-10(18)7-12(11)19/h2-3,6-7H,4-5,8H2,1H3,(H,20,27)(H,21,28)
• InChIKey: AGAIYNVPQLMRAY-UHFFFAOYSA-N
• XLogP: 2.00
• TPSA: 158.08 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	468.26
LogP ≤ 5	2.00
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

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

The IUPAC name of N-[2-[(2,4-dichlorobenzoyl)amino]ethyl]-3-[(5-methyl-3-nitropyrazol-1-yl)methyl]-1,2,4-oxadiazole-5-carboxamide (CID 17084664) is N-[2-[(2,4-dichlorobenzoyl)amino]ethyl]-3-[(5-methyl-3-nitropyrazol-1-yl)methyl]-1,2,4-oxadiazole-5-carboxamide.

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

The canonical SMILES for N-[2-[(2,4-dichlorobenzoyl)amino]ethyl]-3-[(5-methyl-3-nitropyrazol-1-yl)methyl]-1,2,4-oxadiazole-5-carboxamide is Cc1cc([N+](=O)[O-])nn1Cc1noc(C(=O)NCCNC(=O)c2ccc(Cl)cc2Cl)n1.

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

The InChIKey is AGAIYNVPQLMRAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15Cl2N7O5/c1-9-6-14(26(29)30)23-25(9)8-13-22-17(31-24-13)16(28)21-5-4-20-15(27)11-3-2-10(18)7-12(11)19/h2-3,6-7H,4-5,8H2,1H3,(H,20,27)(H,21,28).

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

N-[2-[(2,4-dichlorobenzoyl)amino]ethyl]-3-[(5-methyl-3-nitropyrazol-1-yl)methyl]-1,2,4-oxadiazole-5-carboxamide has a molecular weight of 468.26 g/mol, XLogP of 2.00, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[(2,4-dichlorobenzoyl)amino]ethyl]-3-[(5-methyl-3-nitropyrazol-1-yl)methyl]-1,2,4-oxadiazole-5-carboxamide is sourced from PubChem (CID 17084664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).