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

C19H19BrClN7O6 — CID 17084863

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

N-[2-[2-(3-bromophenoxy)propanoylamino]ethyl]-3-[(4-chloro-5-methyl-3-nitropyrazol-1-yl)methyl]-1,2,4-oxadiazole-5-carboxamide (PubChem CID 17084863) has the molecular formula C19H19BrClN7O6 and a molecular weight of 556.76 g/mol. Its IUPAC name is N-[2-[2-(3-bromophenoxy)propanoylamino]ethyl]-3-[(4-chloro-5-methyl-3-nitropyrazol-1-yl)methyl]-1,2,4-oxadiazole-5-carboxamide.

Molecular Properties

• Compound Name: N-[2-[2-(3-bromophenoxy)propanoylamino]ethyl]-3-[(4-chloro-5-methyl-3-nitropyrazol-1-yl)methyl]-1,2,4-oxadiazole-5-carboxamide
• PubChem CID: 17084863
• Molecular Formula: C19H19BrClN7O6
• Molecular Weight: 556.76 g/mol
• Exact Mass: 555.03
• IUPAC Name: N-[2-[2-(3-bromophenoxy)propanoylamino]ethyl]-3-[(4-chloro-5-methyl-3-nitropyrazol-1-yl)methyl]-1,2,4-oxadiazole-5-carboxamide
• SMILES: Cc1c(Cl)c([N+](=O)[O-])nn1Cc1noc(C(=O)NCCNC(=O)C(C)Oc2cccc(Br)c2)n1
• InChI: InChI=1S/C19H19BrClN7O6/c1-10-15(21)16(28(31)32)25-27(10)9-14-24-19(34-26-14)18(30)23-7-6-22-17(29)11(2)33-13-5-3-4-12(20)8-13/h3-5,8,11H,6-7,9H2,1-2H3,(H,22,29)(H,23,30)
• InChIKey: JSPOZHBXNGVJFQ-UHFFFAOYSA-N
• XLogP: 2.26
• TPSA: 167.31 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	556.76
LogP ≤ 5	2.26
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-(3-bromophenoxy)propanoylamino]ethyl]-3-[(4-chloro-5-methyl-3-nitropyrazol-1-yl)methyl]-1,2,4-oxadiazole-5-carboxamide?

The IUPAC name of N-[2-[2-(3-bromophenoxy)propanoylamino]ethyl]-3-[(4-chloro-5-methyl-3-nitropyrazol-1-yl)methyl]-1,2,4-oxadiazole-5-carboxamide (CID 17084863) is N-[2-[2-(3-bromophenoxy)propanoylamino]ethyl]-3-[(4-chloro-5-methyl-3-nitropyrazol-1-yl)methyl]-1,2,4-oxadiazole-5-carboxamide.

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

The canonical SMILES for N-[2-[2-(3-bromophenoxy)propanoylamino]ethyl]-3-[(4-chloro-5-methyl-3-nitropyrazol-1-yl)methyl]-1,2,4-oxadiazole-5-carboxamide is Cc1c(Cl)c([N+](=O)[O-])nn1Cc1noc(C(=O)NCCNC(=O)C(C)Oc2cccc(Br)c2)n1.

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

The InChIKey is JSPOZHBXNGVJFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19BrClN7O6/c1-10-15(21)16(28(31)32)25-27(10)9-14-24-19(34-26-14)18(30)23-7-6-22-17(29)11(2)33-13-5-3-4-12(20)8-13/h3-5,8,11H,6-7,9H2,1-2H3,(H,22,29)(H,23,30).

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

N-[2-[2-(3-bromophenoxy)propanoylamino]ethyl]-3-[(4-chloro-5-methyl-3-nitropyrazol-1-yl)methyl]-1,2,4-oxadiazole-5-carboxamide has a molecular weight of 556.76 g/mol, XLogP of 2.26, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[2-(3-bromophenoxy)propanoylamino]ethyl]-3-[(4-chloro-5-methyl-3-nitropyrazol-1-yl)methyl]-1,2,4-oxadiazole-5-carboxamide is sourced from PubChem (CID 17084863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).