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

C18H18ClN7O6 — CID 17084652

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

N-[2-[[2-(4-chloro-2-methylphenoxy)acetyl]amino]ethyl]-3-[(4-nitropyrazol-1-yl)methyl]-1,2,4-oxadiazole-5-carboxamide (PubChem CID 17084652) has the molecular formula C18H18ClN7O6 and a molecular weight of 463.84 g/mol. Its IUPAC name is N-[2-[[2-(4-chloro-2-methylphenoxy)acetyl]amino]ethyl]-3-[(4-nitropyrazol-1-yl)methyl]-1,2,4-oxadiazole-5-carboxamide.

Molecular Properties

• Compound Name: N-[2-[[2-(4-chloro-2-methylphenoxy)acetyl]amino]ethyl]-3-[(4-nitropyrazol-1-yl)methyl]-1,2,4-oxadiazole-5-carboxamide
• PubChem CID: 17084652
• Molecular Formula: C18H18ClN7O6
• Molecular Weight: 463.84 g/mol
• Exact Mass: 463.10
• IUPAC Name: N-[2-[[2-(4-chloro-2-methylphenoxy)acetyl]amino]ethyl]-3-[(4-nitropyrazol-1-yl)methyl]-1,2,4-oxadiazole-5-carboxamide
• SMILES: Cc1cc(Cl)ccc1OCC(=O)NCCNC(=O)c1nc(Cn2cc([N+](=O)[O-])cn2)no1
• InChI: InChI=1S/C18H18ClN7O6/c1-11-6-12(19)2-3-14(11)31-10-16(27)20-4-5-21-17(28)18-23-15(24-32-18)9-25-8-13(7-22-25)26(29)30/h2-3,6-8H,4-5,9-10H2,1H3,(H,20,27)(H,21,28)
• InChIKey: UGBJXGCAPZGPEW-UHFFFAOYSA-N
• XLogP: 1.11
• TPSA: 167.31 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	463.84
LogP ≤ 5	1.11
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

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-chloro-2-methylphenoxy)acetyl]amino]ethyl]-3-[(4-nitropyrazol-1-yl)methyl]-1,2,4-oxadiazole-5-carboxamide?

The IUPAC name of N-[2-[[2-(4-chloro-2-methylphenoxy)acetyl]amino]ethyl]-3-[(4-nitropyrazol-1-yl)methyl]-1,2,4-oxadiazole-5-carboxamide (CID 17084652) is N-[2-[[2-(4-chloro-2-methylphenoxy)acetyl]amino]ethyl]-3-[(4-nitropyrazol-1-yl)methyl]-1,2,4-oxadiazole-5-carboxamide.

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

The canonical SMILES for N-[2-[[2-(4-chloro-2-methylphenoxy)acetyl]amino]ethyl]-3-[(4-nitropyrazol-1-yl)methyl]-1,2,4-oxadiazole-5-carboxamide is Cc1cc(Cl)ccc1OCC(=O)NCCNC(=O)c1nc(Cn2cc([N+](=O)[O-])cn2)no1.

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

The InChIKey is UGBJXGCAPZGPEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClN7O6/c1-11-6-12(19)2-3-14(11)31-10-16(27)20-4-5-21-17(28)18-23-15(24-32-18)9-25-8-13(7-22-25)26(29)30/h2-3,6-8H,4-5,9-10H2,1H3,(H,20,27)(H,21,28).

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

N-[2-[[2-(4-chloro-2-methylphenoxy)acetyl]amino]ethyl]-3-[(4-nitropyrazol-1-yl)methyl]-1,2,4-oxadiazole-5-carboxamide has a molecular weight of 463.84 g/mol, XLogP of 1.11, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[[2-(4-chloro-2-methylphenoxy)acetyl]amino]ethyl]-3-[(4-nitropyrazol-1-yl)methyl]-1,2,4-oxadiazole-5-carboxamide is sourced from PubChem (CID 17084652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).