[3-bromo-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]pyrazol-5-yl]methyl-diethyl-(1-methylsulfonyloxyethyl)azanium

C19H36BrN4O5S+ — CID 170328111

About [3-bromo-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]pyrazol-5-yl]methyl-diethyl-(1-methylsulfonyloxyethyl)azanium

[3-bromo-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]pyrazol-5-yl]methyl-diethyl-(1-methylsulfonyloxyethyl)azanium (PubChem CID 170328111) has the molecular formula C19H36BrN4O5S+ and a molecular weight of 512.49 g/mol. Its IUPAC name is [3-bromo-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]pyrazol-5-yl]methyl-diethyl-(1-methylsulfonyloxyethyl)azanium.

Molecular Properties

• Compound Name: [3-bromo-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]pyrazol-5-yl]methyl-diethyl-(1-methylsulfonyloxyethyl)azanium
• PubChem CID: 170328111
• Molecular Formula: C19H36BrN4O5S+
• Molecular Weight: 512.49 g/mol
• Exact Mass: 511.16
• IUPAC Name: [3-bromo-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]pyrazol-5-yl]methyl-diethyl-(1-methylsulfonyloxyethyl)azanium
• SMILES: CC[N+](CC)(Cc1cc(Br)nn1CC(C)NC(=O)OC(C)(C)C)C(C)OS(C)(=O)=O
• InChI: InChI=1S/C19H35BrN4O5S/c1-9-24(10-2,15(4)29-30(8,26)27)13-16-11-17(20)22-23(16)12-14(3)21-18(25)28-19(5,6)7/h11,14-15H,9-10,12-13H2,1-8H3/p+1
• InChIKey: URLLOZABCZAYLL-UHFFFAOYSA-O
• XLogP: 3.24
• TPSA: 99.52 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.49
LogP ≤ 5	3.24
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [3-bromo-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]pyrazol-5-yl]methyl-diethyl-(1-methylsulfonyloxyethyl)azanium?

The IUPAC name of [3-bromo-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]pyrazol-5-yl]methyl-diethyl-(1-methylsulfonyloxyethyl)azanium (CID 170328111) is [3-bromo-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]pyrazol-5-yl]methyl-diethyl-(1-methylsulfonyloxyethyl)azanium.

What is the SMILES notation for [3-bromo-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]pyrazol-5-yl]methyl-diethyl-(1-methylsulfonyloxyethyl)azanium?

The canonical SMILES for [3-bromo-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]pyrazol-5-yl]methyl-diethyl-(1-methylsulfonyloxyethyl)azanium is CC[N+](CC)(Cc1cc(Br)nn1CC(C)NC(=O)OC(C)(C)C)C(C)OS(C)(=O)=O.

What is the InChIKey of [3-bromo-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]pyrazol-5-yl]methyl-diethyl-(1-methylsulfonyloxyethyl)azanium?

The InChIKey is URLLOZABCZAYLL-UHFFFAOYSA-O. The full InChI is InChI=1S/C19H35BrN4O5S/c1-9-24(10-2,15(4)29-30(8,26)27)13-16-11-17(20)22-23(16)12-14(3)21-18(25)28-19(5,6)7/h11,14-15H,9-10,12-13H2,1-8H3/p+1.

What are the key properties of [3-bromo-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]pyrazol-5-yl]methyl-diethyl-(1-methylsulfonyloxyethyl)azanium?

[3-bromo-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]pyrazol-5-yl]methyl-diethyl-(1-methylsulfonyloxyethyl)azanium has a molecular weight of 512.49 g/mol, XLogP of 3.24, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [3-bromo-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]pyrazol-5-yl]methyl-diethyl-(1-methylsulfonyloxyethyl)azanium is sourced from PubChem (CID 170328111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).