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

C20H38BrN4O5S+ — CID 170327576

IUPAC[3-bromo-1-[2-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]pyrazol-5-yl]methyl-diethyl-(1-methylsulfonyloxyethyl)azanium
SMILESCC[N+](CC)(Cc1cc(Br)nn1C(C)(C)CNC(=O)OC(C)(C)C)C(C)OS(C)(=O)=O
InChIInChI=1S/C20H37BrN4O5S/c1-10-25(11-2,15(3)30-31(9,27)28)13-16-12-17(21)23-24(16)20(7,8)14-22-18(26)29-19(4,5)6/h12,15H,10-11,13-14H2,1-9H3/p+1
InChIKeyJXYRAJHLFUNJIM-UHFFFAOYSA-O
MW526.52 g/mol
LogP3.58
Rot. Bonds10

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

[3-bromo-1-[2-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]pyrazol-5-yl]methyl-diethyl-(1-methylsulfonyloxyethyl)azanium (PubChem CID 170327576) has the molecular formula C20H38BrN4O5S+ and a molecular weight of 526.52 g/mol. Its IUPAC name is [3-bromo-1-[2-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]pyrazol-5-yl]methyl-diethyl-(1-methylsulfonyloxyethyl)azanium.

Molecular Properties

Compound Name[3-bromo-1-[2-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]pyrazol-5-yl]methyl-diethyl-(1-methylsulfonyloxyethyl)azanium
PubChem CID170327576
Molecular FormulaC20H38BrN4O5S+
Molecular Weight526.52 g/mol
Exact Mass525.17
IUPAC Name[3-bromo-1-[2-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]pyrazol-5-yl]methyl-diethyl-(1-methylsulfonyloxyethyl)azanium
SMILESCC[N+](CC)(Cc1cc(Br)nn1C(C)(C)CNC(=O)OC(C)(C)C)C(C)OS(C)(=O)=O
InChIInChI=1S/C20H37BrN4O5S/c1-10-25(11-2,15(3)30-31(9,27)28)13-16-12-17(21)23-24(16)20(7,8)14-22-18(26)29-19(4,5)6/h12,15H,10-11,13-14H2,1-9H3/p+1
InChIKeyJXYRAJHLFUNJIM-UHFFFAOYSA-O
XLogP3.58
TPSA99.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.52
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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'}

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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-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]pyrazol-5-yl]methyl-triethylazanium;methanesulfonate
CID 170328208
methyl 3-bromo-1-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]pyrazole-5-carboxylate
CID 170120050
[3-bromo-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(oxetan-3-yl)ethyl]pyrazol-5-yl]methyl-triethylazanium;methanesulfonate
CID 177001823
tert-butyl N-[(2-bromo-7-ethylpyrazolo[1,5-a]pyrimidine-5-carbonyl)amino]carbamate
CID 122663338
[(2R,3S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentan-3-yl] methanesulfonate
CID 131881761
tert-butyl N-[[3-(1-methylsulfanylpropan-2-yl)imidazol-4-yl]methyl]carbamate
CID 114707619
[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]methyl methanesulfonate
CID 15408661
tert-butyl N-[(2R)-2,3-dimethyl-2-[(3-methylimidazol-4-yl)methylamino]butyl]carbamate
CID 129397429
[1-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(phenylmethoxycarbonylamino)propan-2-yl] methanesulfonate
CID 167171352
tert-butyl N-[(3-butan-2-ylimidazol-4-yl)methyl]carbamate
CID 114703505
tert-butyl N-(2-methyl-2-sulfanylpropyl)carbamate
CID 45092056

Frequently Asked Questions

What is the IUPAC name of [3-bromo-1-[2-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]pyrazol-5-yl]methyl-diethyl-(1-methylsulfonyloxyethyl)azanium?
The IUPAC name of [3-bromo-1-[2-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]pyrazol-5-yl]methyl-diethyl-(1-methylsulfonyloxyethyl)azanium (CID 170327576) is [3-bromo-1-[2-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]pyrazol-5-yl]methyl-diethyl-(1-methylsulfonyloxyethyl)azanium.
What is the SMILES notation for [3-bromo-1-[2-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]pyrazol-5-yl]methyl-diethyl-(1-methylsulfonyloxyethyl)azanium?
The canonical SMILES for [3-bromo-1-[2-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]pyrazol-5-yl]methyl-diethyl-(1-methylsulfonyloxyethyl)azanium is CC[N+](CC)(Cc1cc(Br)nn1C(C)(C)CNC(=O)OC(C)(C)C)C(C)OS(C)(=O)=O.
What is the InChIKey of [3-bromo-1-[2-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]pyrazol-5-yl]methyl-diethyl-(1-methylsulfonyloxyethyl)azanium?
The InChIKey is JXYRAJHLFUNJIM-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H37BrN4O5S/c1-10-25(11-2,15(3)30-31(9,27)28)13-16-12-17(21)23-24(16)20(7,8)14-22-18(26)29-19(4,5)6/h12,15H,10-11,13-14H2,1-9H3/p+1.
What are the key properties of [3-bromo-1-[2-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]pyrazol-5-yl]methyl-diethyl-(1-methylsulfonyloxyethyl)azanium?
[3-bromo-1-[2-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]pyrazol-5-yl]methyl-diethyl-(1-methylsulfonyloxyethyl)azanium has a molecular weight of 526.52 g/mol, XLogP of 3.58, 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-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]pyrazol-5-yl]methyl-diethyl-(1-methylsulfonyloxyethyl)azanium is sourced from PubChem (CID 170327576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).