tert-butyl N-[(4-bromo-1-methylpyrazol-5-yl)methyl]-N-[2-[iodo(methoxy)boranyl]sulfanylethyl]carbamate;ethane;ethanol

C17H34BBrIN3O4S — CID 170617756

IUPACtert-butyl N-[(4-bromo-1-methylpyrazol-5-yl)methyl]-N-[2-[iodo(methoxy)boranyl]sulfanylethyl]carbamate;ethane;ethanol
SMILESCC.CCO.COB(I)SCCN(Cc1c(Br)cnn1C)C(=O)OC(C)(C)C
InChIInChI=1S/C13H22BBrIN3O3S.C2H6O.C2H6/c1-13(2,3)22-12(20)19(6-7-23-14(16)21-5)9-11-10(15)8-17-18(11)4;1-2-3;1-2/h8H,6-7,9H2,1-5H3;3H,2H2,1H3;1-2H3
InChIKeyNHXKDHQRAWMXNB-UHFFFAOYSA-N
MW594.16 g/mol
LogP4.74
Rot. Bonds7

About tert-butyl N-[(4-bromo-1-methylpyrazol-5-yl)methyl]-N-[2-[iodo(methoxy)boranyl]sulfanylethyl]carbamate;ethane;ethanol

tert-butyl N-[(4-bromo-1-methylpyrazol-5-yl)methyl]-N-[2-[iodo(methoxy)boranyl]sulfanylethyl]carbamate;ethane;ethanol (PubChem CID 170617756) has the molecular formula C17H34BBrIN3O4S and a molecular weight of 594.16 g/mol. Its IUPAC name is tert-butyl N-[(4-bromo-1-methylpyrazol-5-yl)methyl]-N-[2-[iodo(methoxy)boranyl]sulfanylethyl]carbamate;ethane;ethanol.

Molecular Properties

Compound Nametert-butyl N-[(4-bromo-1-methylpyrazol-5-yl)methyl]-N-[2-[iodo(methoxy)boranyl]sulfanylethyl]carbamate;ethane;ethanol
PubChem CID170617756
Molecular FormulaC17H34BBrIN3O4S
Molecular Weight594.16 g/mol
Exact Mass593.06
IUPAC Nametert-butyl N-[(4-bromo-1-methylpyrazol-5-yl)methyl]-N-[2-[iodo(methoxy)boranyl]sulfanylethyl]carbamate;ethane;ethanol
SMILESCC.CCO.COB(I)SCCN(Cc1c(Br)cnn1C)C(=O)OC(C)(C)C
InChIInChI=1S/C13H22BBrIN3O3S.C2H6O.C2H6/c1-13(2,3)22-12(20)19(6-7-23-14(16)21-5)9-11-10(15)8-17-18(11)4;1-2-3;1-2/h8H,6-7,9H2,1-5H3;3H,2H2,1H3;1-2H3
InChIKeyNHXKDHQRAWMXNB-UHFFFAOYSA-N
XLogP4.74
TPSA76.82 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500594.16
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze tert-butyl N-[(4-bromo-1-methylpyrazol-5-yl)methyl]-N-[2-[iodo(methoxy)boranyl]sulfanylethyl]carbamate;ethane;ethanol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-Butyl ((4-bromo-1-methyl-1H-pyrazol-3-yl)methyl)(ethyl)carbamate
CID 150179782
tert-Butyl ((4-bromo-1-methyl-1H-pyrazol-3-yl)methyl)(isopropyl)carbamate
CID 151850310
tert-butyl N-[2-[(4-bromo-1-methylpyrazol-5-yl)methyl-methylamino]ethyl]-N-methylcarbamate
CID 162438314
tert-butyl N-[(4-bromo-1-methylpyrazol-5-yl)methyl]-N-(2-hydroxyethyl)carbamate;ethane
CID 164538661
tert-butyl N-[(4-bromo-1-methyl-1H-pyrazol-5-yl)methyl]-N-methylcarbamate
CID 165940131
tert-butyl N-[(4-bromo-1-methylpyrazol-5-yl)methyl]-N-[(2S)-2-hydroxypropyl]carbamate
CID 167130218
tert-butyl N-[(4-bromo-1-methylpyrazol-5-yl)methyl]-N-[2-[tert-butyl(dimethyl)silyl]-2-hydroxyethyl]carbamate
CID 174156290
tert-butyl N-[(4-bromo-1-methyl-1H-pyrazol-3-yl)methyl]-N-[(tert-butoxy)carbonyl]carbamate
CID 137944076
tert-butyl N-[(4-bromo-1-methylpyrazol-5-yl)methyl]-N-(2-hydroxyethyl)carbamate
CID 164538662
tert-Butyl ((4-bromo-1-methyl-1H-pyrazol-3-yl)methyl)(butyl)carbamate
CID 166449729
tert-Butyl ((4-bromo-1-methyl-1H-pyrazol-3-yl)methyl)(2-methoxyethyl)carbamate
CID 166449730
tert-Butyl ((4-bromo-1-methyl-1H-pyrazol-5-yl)methyl)(ethyl)carbamate
CID 169553565

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(4-bromo-1-methylpyrazol-5-yl)methyl]-N-[2-[iodo(methoxy)boranyl]sulfanylethyl]carbamate;ethane;ethanol?
The IUPAC name of tert-butyl N-[(4-bromo-1-methylpyrazol-5-yl)methyl]-N-[2-[iodo(methoxy)boranyl]sulfanylethyl]carbamate;ethane;ethanol (CID 170617756) is tert-butyl N-[(4-bromo-1-methylpyrazol-5-yl)methyl]-N-[2-[iodo(methoxy)boranyl]sulfanylethyl]carbamate;ethane;ethanol.
What is the SMILES notation for tert-butyl N-[(4-bromo-1-methylpyrazol-5-yl)methyl]-N-[2-[iodo(methoxy)boranyl]sulfanylethyl]carbamate;ethane;ethanol?
The canonical SMILES for tert-butyl N-[(4-bromo-1-methylpyrazol-5-yl)methyl]-N-[2-[iodo(methoxy)boranyl]sulfanylethyl]carbamate;ethane;ethanol is CC.CCO.COB(I)SCCN(Cc1c(Br)cnn1C)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(4-bromo-1-methylpyrazol-5-yl)methyl]-N-[2-[iodo(methoxy)boranyl]sulfanylethyl]carbamate;ethane;ethanol?
The InChIKey is NHXKDHQRAWMXNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22BBrIN3O3S.C2H6O.C2H6/c1-13(2,3)22-12(20)19(6-7-23-14(16)21-5)9-11-10(15)8-17-18(11)4;1-2-3;1-2/h8H,6-7,9H2,1-5H3;3H,2H2,1H3;1-2H3.
What are the key properties of tert-butyl N-[(4-bromo-1-methylpyrazol-5-yl)methyl]-N-[2-[iodo(methoxy)boranyl]sulfanylethyl]carbamate;ethane;ethanol?
tert-butyl N-[(4-bromo-1-methylpyrazol-5-yl)methyl]-N-[2-[iodo(methoxy)boranyl]sulfanylethyl]carbamate;ethane;ethanol has a molecular weight of 594.16 g/mol, XLogP of 4.74, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(4-bromo-1-methylpyrazol-5-yl)methyl]-N-[2-[iodo(methoxy)boranyl]sulfanylethyl]carbamate;ethane;ethanol is sourced from PubChem (CID 170617756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).