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

C19H37BrN4O5S — CID 170328208

IUPAC[3-bromo-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]pyrazol-5-yl]methyl-triethylazanium;methanesulfonate
SMILESCC[N+](CC)(CC)Cc1cc(Br)nn1C[C@H](C)NC(=O)OC(C)(C)C.CS(=O)(=O)[O-]
InChIInChI=1S/C18H33BrN4O2.CH4O3S/c1-8-23(9-2,10-3)13-15-11-16(19)21-22(15)12-14(4)20-17(24)25-18(5,6)7;1-5(2,3)4/h11,14H,8-10,12-13H2,1-7H3;1H3,(H,2,3,4)/t14-;/m0./s1
InChIKeyOLIXUXQRKXPHPS-UQKRIMTDSA-N
MW513.50 g/mol
LogP3.10
Rot. Bonds8

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

[3-bromo-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]pyrazol-5-yl]methyl-triethylazanium;methanesulfonate (PubChem CID 170328208) has the molecular formula C19H37BrN4O5S and a molecular weight of 513.50 g/mol. Its IUPAC name is [3-bromo-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]pyrazol-5-yl]methyl-triethylazanium;methanesulfonate.

Molecular Properties

Compound Name[3-bromo-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]pyrazol-5-yl]methyl-triethylazanium;methanesulfonate
PubChem CID170328208
Molecular FormulaC19H37BrN4O5S
Molecular Weight513.50 g/mol
Exact Mass512.17
IUPAC Name[3-bromo-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]pyrazol-5-yl]methyl-triethylazanium;methanesulfonate
SMILESCC[N+](CC)(CC)Cc1cc(Br)nn1C[C@H](C)NC(=O)OC(C)(C)C.CS(=O)(=O)[O-]
InChIInChI=1S/C18H33BrN4O2.CH4O3S/c1-8-23(9-2,10-3)13-15-11-16(19)21-22(15)12-14(4)20-17(24)25-18(5,6)7;1-5(2,3)4/h11,14H,8-10,12-13H2,1-7H3;1H3,(H,2,3,4)/t14-;/m0./s1
InChIKeyOLIXUXQRKXPHPS-UQKRIMTDSA-N
XLogP3.10
TPSA113.35 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.50
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]pyrazol-5-yl]methyl-diethyl-(1-methylsulfonyloxyethyl)azanium
CID 170328111
[3-bromo-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(oxetan-3-yl)ethyl]pyrazol-5-yl]methyl-triethylazanium;methanesulfonate
CID 177001823
[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-[5-(hydroxymethyl)-3-propan-2-ylpyrazol-1-yl]-3,3-dimethylbutan-2-yl]carbamate
CID 150208323
tert-butyl N-[(2S)-1-(3-ethyl-6-fluoroindazol-1-yl)propan-2-yl]carbamate
CID 54245996
methyl 3-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]imidazole-4-carboxylate
CID 167225515
tert-butyl N-[1-(5-bromopyrimidin-2-yl)propan-2-yl]carbamate
CID 172851620
1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-2-oxopyridine-4-carboxylic acid
CID 175531214
methyl 3-bromo-1-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]pyrazole-5-carboxylate
CID 170120050
tert-butyl N-(4,4-dimethylpentan-2-yl)carbamate
CID 59686952
[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl] methanesulfonate
CID 10753379

Frequently Asked Questions

What is the IUPAC name of [3-bromo-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]pyrazol-5-yl]methyl-triethylazanium;methanesulfonate?
The IUPAC name of [3-bromo-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]pyrazol-5-yl]methyl-triethylazanium;methanesulfonate (CID 170328208) is [3-bromo-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]pyrazol-5-yl]methyl-triethylazanium;methanesulfonate.
What is the SMILES notation for [3-bromo-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]pyrazol-5-yl]methyl-triethylazanium;methanesulfonate?
The canonical SMILES for [3-bromo-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]pyrazol-5-yl]methyl-triethylazanium;methanesulfonate is CC[N+](CC)(CC)Cc1cc(Br)nn1C[C@H](C)NC(=O)OC(C)(C)C.CS(=O)(=O)[O-].
What is the InChIKey of [3-bromo-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]pyrazol-5-yl]methyl-triethylazanium;methanesulfonate?
The InChIKey is OLIXUXQRKXPHPS-UQKRIMTDSA-N. The full InChI is InChI=1S/C18H33BrN4O2.CH4O3S/c1-8-23(9-2,10-3)13-15-11-16(19)21-22(15)12-14(4)20-17(24)25-18(5,6)7;1-5(2,3)4/h11,14H,8-10,12-13H2,1-7H3;1H3,(H,2,3,4)/t14-;/m0./s1.
What are the key properties of [3-bromo-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]pyrazol-5-yl]methyl-triethylazanium;methanesulfonate?
[3-bromo-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]pyrazol-5-yl]methyl-triethylazanium;methanesulfonate has a molecular weight of 513.50 g/mol, XLogP of 3.10, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-bromo-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]pyrazol-5-yl]methyl-triethylazanium;methanesulfonate is sourced from PubChem (CID 170328208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).