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

C20H22ClN7O6 — CID 17085216

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

N-[2-[[2-(4-chloro-2-methylphenoxy)acetyl]amino]ethyl]-3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-1,2,4-oxadiazole-5-carboxamide (PubChem CID 17085216) has the molecular formula C20H22ClN7O6 and a molecular weight of 491.89 g/mol. Its IUPAC name is N-[2-[[2-(4-chloro-2-methylphenoxy)acetyl]amino]ethyl]-3-[(3,5-dimethyl-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-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-1,2,4-oxadiazole-5-carboxamide
• PubChem CID: 17085216
• Molecular Formula: C20H22ClN7O6
• Molecular Weight: 491.89 g/mol
• Exact Mass: 491.13
• IUPAC Name: N-[2-[[2-(4-chloro-2-methylphenoxy)acetyl]amino]ethyl]-3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-1,2,4-oxadiazole-5-carboxamide
• SMILES: Cc1cc(Cl)ccc1OCC(=O)NCCNC(=O)c1nc(Cn2nc(C)c([N+](=O)[O-])c2C)no1
• InChI: InChI=1S/C20H22ClN7O6/c1-11-8-14(21)4-5-15(11)33-10-17(29)22-6-7-23-19(30)20-24-16(26-34-20)9-27-13(3)18(28(31)32)12(2)25-27/h4-5,8H,6-7,9-10H2,1-3H3,(H,22,29)(H,23,30)
• InChIKey: FZWSNLCVYFONKN-UHFFFAOYSA-N
• XLogP: 1.73
• TPSA: 167.31 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	491.89
LogP ≤ 5	1.73
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-[(3,5-dimethyl-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-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-1,2,4-oxadiazole-5-carboxamide (CID 17085216) is N-[2-[[2-(4-chloro-2-methylphenoxy)acetyl]amino]ethyl]-3-[(3,5-dimethyl-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-[(3,5-dimethyl-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-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-1,2,4-oxadiazole-5-carboxamide is Cc1cc(Cl)ccc1OCC(=O)NCCNC(=O)c1nc(Cn2nc(C)c([N+](=O)[O-])c2C)no1.

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

The InChIKey is FZWSNLCVYFONKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClN7O6/c1-11-8-14(21)4-5-15(11)33-10-17(29)22-6-7-23-19(30)20-24-16(26-34-20)9-27-13(3)18(28(31)32)12(2)25-27/h4-5,8H,6-7,9-10H2,1-3H3,(H,22,29)(H,23,30).

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

N-[2-[[2-(4-chloro-2-methylphenoxy)acetyl]amino]ethyl]-3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-1,2,4-oxadiazole-5-carboxamide has a molecular weight of 491.89 g/mol, XLogP of 1.73, 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-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-1,2,4-oxadiazole-5-carboxamide is sourced from PubChem (CID 17085216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).