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

C19H21BrN6O6 — CID 5311625

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

3-[(4-bromopyrazol-1-yl)methyl]-N-[2-[(3,4,5-trimethoxybenzoyl)amino]ethyl]-1,2,4-oxadiazole-5-carboxamide (PubChem CID 5311625) has the molecular formula C19H21BrN6O6 and a molecular weight of 509.32 g/mol. Its IUPAC name is 3-[(4-bromopyrazol-1-yl)methyl]-N-[2-[(3,4,5-trimethoxybenzoyl)amino]ethyl]-1,2,4-oxadiazole-5-carboxamide.

Molecular Properties

• Compound Name: 3-[(4-bromopyrazol-1-yl)methyl]-N-[2-[(3,4,5-trimethoxybenzoyl)amino]ethyl]-1,2,4-oxadiazole-5-carboxamide
• PubChem CID: 5311625
• Molecular Formula: C19H21BrN6O6
• Molecular Weight: 509.32 g/mol
• Exact Mass: 508.07
• IUPAC Name: 3-[(4-bromopyrazol-1-yl)methyl]-N-[2-[(3,4,5-trimethoxybenzoyl)amino]ethyl]-1,2,4-oxadiazole-5-carboxamide
• SMILES: COc1cc(C(=O)NCCNC(=O)c2nc(Cn3cc(Br)cn3)no2)cc(OC)c1OC
• InChI: InChI=1S/C19H21BrN6O6/c1-29-13-6-11(7-14(30-2)16(13)31-3)17(27)21-4-5-22-18(28)19-24-15(25-32-19)10-26-9-12(20)8-23-26/h6-9H,4-5,10H2,1-3H3,(H,21,27)(H,22,28)
• InChIKey: JEDJVFPWQHUISM-UHFFFAOYSA-N
• XLogP: 1.26
• TPSA: 142.63 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	509.32
LogP ≤ 5	1.26
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[(4-bromopyrazol-1-yl)methyl]-N-[2-[(3,4,5-trimethoxybenzoyl)amino]ethyl]-1,2,4-oxadiazole-5-carboxamide?

The IUPAC name of 3-[(4-bromopyrazol-1-yl)methyl]-N-[2-[(3,4,5-trimethoxybenzoyl)amino]ethyl]-1,2,4-oxadiazole-5-carboxamide (CID 5311625) is 3-[(4-bromopyrazol-1-yl)methyl]-N-[2-[(3,4,5-trimethoxybenzoyl)amino]ethyl]-1,2,4-oxadiazole-5-carboxamide.

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

The canonical SMILES for 3-[(4-bromopyrazol-1-yl)methyl]-N-[2-[(3,4,5-trimethoxybenzoyl)amino]ethyl]-1,2,4-oxadiazole-5-carboxamide is COc1cc(C(=O)NCCNC(=O)c2nc(Cn3cc(Br)cn3)no2)cc(OC)c1OC.

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

The InChIKey is JEDJVFPWQHUISM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21BrN6O6/c1-29-13-6-11(7-14(30-2)16(13)31-3)17(27)21-4-5-22-18(28)19-24-15(25-32-19)10-26-9-12(20)8-23-26/h6-9H,4-5,10H2,1-3H3,(H,21,27)(H,22,28).

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

3-[(4-bromopyrazol-1-yl)methyl]-N-[2-[(3,4,5-trimethoxybenzoyl)amino]ethyl]-1,2,4-oxadiazole-5-carboxamide has a molecular weight of 509.32 g/mol, XLogP of 1.26, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(4-bromopyrazol-1-yl)methyl]-N-[2-[(3,4,5-trimethoxybenzoyl)amino]ethyl]-1,2,4-oxadiazole-5-carboxamide is sourced from PubChem (CID 5311625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).