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

C21H39BrN4O6S — CID 177001823

IUPAC[3-bromo-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(oxetan-3-yl)ethyl]pyrazol-5-yl]methyl-triethylazanium;methanesulfonate
SMILESCC[N+](CC)(CC)Cc1cc(Br)nn1CC(NC(=O)OC(C)(C)C)C1COC1.CS(=O)(=O)[O-]
InChIInChI=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)
InChIKeyHFZYNALYINTEGC-UHFFFAOYSA-N
MW555.54 g/mol
LogP2.72
Rot. Bonds9

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 CID177001823
Molecular FormulaC21H39BrN4O6S
Molecular Weight555.54 g/mol
Exact Mass554.18
IUPAC Name[3-bromo-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(oxetan-3-yl)ethyl]pyrazol-5-yl]methyl-triethylazanium;methanesulfonate
SMILESCC[N+](CC)(CC)Cc1cc(Br)nn1CC(NC(=O)OC(C)(C)C)C1COC1.CS(=O)(=O)[O-]
InChIInChI=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)
InChIKeyHFZYNALYINTEGC-UHFFFAOYSA-N
XLogP2.72
TPSA122.58 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500555.54
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[3-bromo-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]pyrazol-5-yl]methyl-triethylazanium;methanesulfonate
CID 170328208
[3-bromo-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]pyrazol-5-yl]methyl-diethyl-(1-methylsulfonyloxyethyl)azanium
CID 170328111
[3-bromo-1-[2-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]pyrazol-5-yl]methyl-diethyl-(1-methylsulfonyloxyethyl)azanium
CID 170327576
ethyl 3-bromo-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]pyrazole-5-carboxylate
CID 177001930
tert-butyl N-[1-cyclopropyl-2-[(3-ethylimidazol-4-yl)methylamino]ethyl]carbamate
CID 107244046
tert-butyl N-[1-[5-(hydroxymethyl)-3-propan-2-ylpyrazol-1-yl]-3,3-dimethylbutan-2-yl]carbamate
CID 150208323
tert-butyl N-[(1R)-1-[3-[1-(oxolan-3-yl)ethyl]imidazol-4-yl]propyl]carbamate
CID 104944062
diethyl 1-[2-cyclopropyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-3-iodopyrazole-4,5-dicarboxylate
CID 118062403
tert-butyl N-(1-cyclopropyl-3-oxopentyl)carbamate
CID 165465125
tert-butyl N-[(1R)-1-[3-(2-cyclopropylpropyl)imidazol-4-yl]ethyl]carbamate
CID 114986351
tert-butyl N-[(S)-[5-bromo-3-(chloromethyl)-2-pyridinyl]-(oxan-4-yl)methyl]carbamate
CID 121290680
tert-butyl (6S)-2-bromo-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate
CID 170568083

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).