[3-bromo-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(oxetan-3-yl)ethyl]pyrazol-5-yl]methyl-triethylazanium;methanesulfonate

C21H39BrN4O6S — CID 177001823

About [3-bromo-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(oxetan-3-yl)ethyl]pyrazol-5-yl]methyl-triethylazanium;methanesulfonate

[3-bromo-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(oxetan-3-yl)ethyl]pyrazol-5-yl]methyl-triethylazanium;methanesulfonate (PubChem CID 177001823) has the molecular formula C21H39BrN4O6S and a molecular weight of 555.54 g/mol. Its IUPAC name is [3-bromo-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(oxetan-3-yl)ethyl]pyrazol-5-yl]methyl-triethylazanium;methanesulfonate.

Molecular Properties

• Compound Name: [3-bromo-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(oxetan-3-yl)ethyl]pyrazol-5-yl]methyl-triethylazanium;methanesulfonate
• PubChem CID: 177001823
• Molecular Formula: C21H39BrN4O6S
• Molecular Weight: 555.54 g/mol
• Exact Mass: 554.18
• IUPAC Name: [3-bromo-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(oxetan-3-yl)ethyl]pyrazol-5-yl]methyl-triethylazanium;methanesulfonate
• SMILES: CC[N+](CC)(CC)Cc1cc(Br)nn1CC(NC(=O)OC(C)(C)C)C1COC1.CS(=O)(=O)[O-]
• InChI: InChI=1S/C20H35BrN4O3.CH4O3S/c1-7-25(8-2,9-3)12-16-10-18(21)23-24(16)11-17(15-13-27-14-15)22-19(26)28-20(4,5)6;1-5(2,3)4/h10,15,17H,7-9,11-14H2,1-6H3;1H3,(H,2,3,4)
• InChIKey: HFZYNALYINTEGC-UHFFFAOYSA-N
• XLogP: 2.72
• TPSA: 122.58 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	555.54
LogP ≤ 5	2.72
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [3-bromo-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(oxetan-3-yl)ethyl]pyrazol-5-yl]methyl-triethylazanium;methanesulfonate?

The IUPAC name of [3-bromo-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(oxetan-3-yl)ethyl]pyrazol-5-yl]methyl-triethylazanium;methanesulfonate (CID 177001823) is [3-bromo-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(oxetan-3-yl)ethyl]pyrazol-5-yl]methyl-triethylazanium;methanesulfonate.

What is the SMILES notation for [3-bromo-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(oxetan-3-yl)ethyl]pyrazol-5-yl]methyl-triethylazanium;methanesulfonate?

The canonical SMILES for [3-bromo-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(oxetan-3-yl)ethyl]pyrazol-5-yl]methyl-triethylazanium;methanesulfonate is CC[N+](CC)(CC)Cc1cc(Br)nn1CC(NC(=O)OC(C)(C)C)C1COC1.CS(=O)(=O)[O-].

What is the InChIKey of [3-bromo-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(oxetan-3-yl)ethyl]pyrazol-5-yl]methyl-triethylazanium;methanesulfonate?

The InChIKey is HFZYNALYINTEGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H35BrN4O3.CH4O3S/c1-7-25(8-2,9-3)12-16-10-18(21)23-24(16)11-17(15-13-27-14-15)22-19(26)28-20(4,5)6;1-5(2,3)4/h10,15,17H,7-9,11-14H2,1-6H3;1H3,(H,2,3,4).

What are the key properties of [3-bromo-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(oxetan-3-yl)ethyl]pyrazol-5-yl]methyl-triethylazanium;methanesulfonate?

[3-bromo-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(oxetan-3-yl)ethyl]pyrazol-5-yl]methyl-triethylazanium;methanesulfonate has a molecular weight of 555.54 g/mol, XLogP of 2.72, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [3-bromo-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(oxetan-3-yl)ethyl]pyrazol-5-yl]methyl-triethylazanium;methanesulfonate is sourced from PubChem (CID 177001823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).