[1-[[5-benzyl-3-[[(4-chloro-3-methyl-1-propan-2-ylpyrazole-5-carbonyl)amino]methyl]-4H-1,2-oxazole-5-carbonyl]amino]-3-methylbutyl]boronic acid

C25H35BClN5O5 — CID 174060800

About [1-[[5-benzyl-3-[[(4-chloro-3-methyl-1-propan-2-ylpyrazole-5-carbonyl)amino]methyl]-4H-1,2-oxazole-5-carbonyl]amino]-3-methylbutyl]boronic acid

[1-[[5-benzyl-3-[[(4-chloro-3-methyl-1-propan-2-ylpyrazole-5-carbonyl)amino]methyl]-4H-1,2-oxazole-5-carbonyl]amino]-3-methylbutyl]boronic acid (PubChem CID 174060800) has the molecular formula C25H35BClN5O5 and a molecular weight of 531.85 g/mol. Its IUPAC name is [1-[[5-benzyl-3-[[(4-chloro-3-methyl-1-propan-2-ylpyrazole-5-carbonyl)amino]methyl]-4H-1,2-oxazole-5-carbonyl]amino]-3-methylbutyl]boronic acid.

Molecular Properties

• Compound Name: [1-[[5-benzyl-3-[[(4-chloro-3-methyl-1-propan-2-ylpyrazole-5-carbonyl)amino]methyl]-4H-1,2-oxazole-5-carbonyl]amino]-3-methylbutyl]boronic acid
• PubChem CID: 174060800
• Molecular Formula: C25H35BClN5O5
• Molecular Weight: 531.85 g/mol
• Exact Mass: 531.24
• IUPAC Name: [1-[[5-benzyl-3-[[(4-chloro-3-methyl-1-propan-2-ylpyrazole-5-carbonyl)amino]methyl]-4H-1,2-oxazole-5-carbonyl]amino]-3-methylbutyl]boronic acid
• SMILES: Cc1nn(C(C)C)c(C(=O)NCC2=NOC(Cc3ccccc3)(C(=O)NC(CC(C)C)B(O)O)C2)c1Cl
• InChI: InChI=1S/C25H35BClN5O5/c1-15(2)11-20(26(35)36)29-24(34)25(12-18-9-7-6-8-10-18)13-19(31-37-25)14-28-23(33)22-21(27)17(5)30-32(22)16(3)4/h6-10,15-16,20,35-36H,11-14H2,1-5H3,(H,28,33)(H,29,34)
• InChIKey: YXCKNQWBMJXIMK-UHFFFAOYSA-N
• XLogP: 2.46
• TPSA: 138.07 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	531.85
LogP ≤ 5	2.46
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [1-[[5-benzyl-3-[[(4-chloro-3-methyl-1-propan-2-ylpyrazole-5-carbonyl)amino]methyl]-4H-1,2-oxazole-5-carbonyl]amino]-3-methylbutyl]boronic acid?

The IUPAC name of [1-[[5-benzyl-3-[[(4-chloro-3-methyl-1-propan-2-ylpyrazole-5-carbonyl)amino]methyl]-4H-1,2-oxazole-5-carbonyl]amino]-3-methylbutyl]boronic acid (CID 174060800) is [1-[[5-benzyl-3-[[(4-chloro-3-methyl-1-propan-2-ylpyrazole-5-carbonyl)amino]methyl]-4H-1,2-oxazole-5-carbonyl]amino]-3-methylbutyl]boronic acid.

What is the SMILES notation for [1-[[5-benzyl-3-[[(4-chloro-3-methyl-1-propan-2-ylpyrazole-5-carbonyl)amino]methyl]-4H-1,2-oxazole-5-carbonyl]amino]-3-methylbutyl]boronic acid?

The canonical SMILES for [1-[[5-benzyl-3-[[(4-chloro-3-methyl-1-propan-2-ylpyrazole-5-carbonyl)amino]methyl]-4H-1,2-oxazole-5-carbonyl]amino]-3-methylbutyl]boronic acid is Cc1nn(C(C)C)c(C(=O)NCC2=NOC(Cc3ccccc3)(C(=O)NC(CC(C)C)B(O)O)C2)c1Cl.

What is the InChIKey of [1-[[5-benzyl-3-[[(4-chloro-3-methyl-1-propan-2-ylpyrazole-5-carbonyl)amino]methyl]-4H-1,2-oxazole-5-carbonyl]amino]-3-methylbutyl]boronic acid?

The InChIKey is YXCKNQWBMJXIMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35BClN5O5/c1-15(2)11-20(26(35)36)29-24(34)25(12-18-9-7-6-8-10-18)13-19(31-37-25)14-28-23(33)22-21(27)17(5)30-32(22)16(3)4/h6-10,15-16,20,35-36H,11-14H2,1-5H3,(H,28,33)(H,29,34).

What are the key properties of [1-[[5-benzyl-3-[[(4-chloro-3-methyl-1-propan-2-ylpyrazole-5-carbonyl)amino]methyl]-4H-1,2-oxazole-5-carbonyl]amino]-3-methylbutyl]boronic acid?

[1-[[5-benzyl-3-[[(4-chloro-3-methyl-1-propan-2-ylpyrazole-5-carbonyl)amino]methyl]-4H-1,2-oxazole-5-carbonyl]amino]-3-methylbutyl]boronic acid has a molecular weight of 531.85 g/mol, XLogP of 2.46, 11 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[[5-benzyl-3-[[(4-chloro-3-methyl-1-propan-2-ylpyrazole-5-carbonyl)amino]methyl]-4H-1,2-oxazole-5-carbonyl]amino]-3-methylbutyl]boronic acid is sourced from PubChem (CID 174060800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).