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

C18H18FN7O5 — CID 17085158

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

3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-[2-[(2-fluorobenzoyl)amino]ethyl]-1,2,4-oxadiazole-5-carboxamide (PubChem CID 17085158) has the molecular formula C18H18FN7O5 and a molecular weight of 431.38 g/mol. Its IUPAC name is 3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-[2-[(2-fluorobenzoyl)amino]ethyl]-1,2,4-oxadiazole-5-carboxamide.

Molecular Properties

• Compound Name: 3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-[2-[(2-fluorobenzoyl)amino]ethyl]-1,2,4-oxadiazole-5-carboxamide
• PubChem CID: 17085158
• Molecular Formula: C18H18FN7O5
• Molecular Weight: 431.38 g/mol
• Exact Mass: 431.14
• IUPAC Name: 3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-[2-[(2-fluorobenzoyl)amino]ethyl]-1,2,4-oxadiazole-5-carboxamide
• SMILES: Cc1nn(Cc2noc(C(=O)NCCNC(=O)c3ccccc3F)n2)c(C)c1[N+](=O)[O-]
• InChI: InChI=1S/C18H18FN7O5/c1-10-15(26(29)30)11(2)25(23-10)9-14-22-18(31-24-14)17(28)21-8-7-20-16(27)12-5-3-4-6-13(12)19/h3-6H,7-9H2,1-2H3,(H,20,27)(H,21,28)
• InChIKey: PPURYGIQCNTMTJ-UHFFFAOYSA-N
• XLogP: 1.14
• 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	431.38
LogP ≤ 5	1.14
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 3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-[2-[(2-fluorobenzoyl)amino]ethyl]-1,2,4-oxadiazole-5-carboxamide?

The IUPAC name of 3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-[2-[(2-fluorobenzoyl)amino]ethyl]-1,2,4-oxadiazole-5-carboxamide (CID 17085158) is 3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-[2-[(2-fluorobenzoyl)amino]ethyl]-1,2,4-oxadiazole-5-carboxamide.

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

The canonical SMILES for 3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-[2-[(2-fluorobenzoyl)amino]ethyl]-1,2,4-oxadiazole-5-carboxamide is Cc1nn(Cc2noc(C(=O)NCCNC(=O)c3ccccc3F)n2)c(C)c1[N+](=O)[O-].

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

The InChIKey is PPURYGIQCNTMTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18FN7O5/c1-10-15(26(29)30)11(2)25(23-10)9-14-22-18(31-24-14)17(28)21-8-7-20-16(27)12-5-3-4-6-13(12)19/h3-6H,7-9H2,1-2H3,(H,20,27)(H,21,28).

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

3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-[2-[(2-fluorobenzoyl)amino]ethyl]-1,2,4-oxadiazole-5-carboxamide has a molecular weight of 431.38 g/mol, XLogP of 1.14, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-[2-[(2-fluorobenzoyl)amino]ethyl]-1,2,4-oxadiazole-5-carboxamide is sourced from PubChem (CID 17085158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).