tert-butyl N-[[4-bromo-3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-1H-pyrazol-5-yl]methyl]-N-[3-[1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-3-yl]phenyl]carbamate

C36H46BBrN6O6 — CID 143464979

IUPACtert-butyl N-[[4-bromo-3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-1H-pyrazol-5-yl]methyl]-N-[3-[1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-3-yl]phenyl]carbamate
SMILESCn1cc(B2OC(C)(C)C(C)(C)O2)c(-c2cccc(N(Cc3[nH]nc(-c4cccc(NC(=O)OC(C)(C)C)c4)c3Br)C(=O)OC(C)(C)C)c2)n1
InChIInChI=1S/C36H46BBrN6O6/c1-33(2,3)47-31(45)39-24-16-12-14-22(18-24)30-28(38)27(40-41-30)21-44(32(46)48-34(4,5)6)25-17-13-15-23(19-25)29-26(20-43(11)42-29)37-49-35(7,8)36(9,10)50-37/h12-20H,21H2,1-11H3,(H,39,45)(H,40,41)
InChIKeyLGYNSVYSYDFAKU-UHFFFAOYSA-N
MW749.52 g/mol
LogP7.83
Rot. Bonds7

About tert-butyl N-[[4-bromo-3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-1H-pyrazol-5-yl]methyl]-N-[3-[1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-3-yl]phenyl]carbamate

tert-butyl N-[[4-bromo-3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-1H-pyrazol-5-yl]methyl]-N-[3-[1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-3-yl]phenyl]carbamate (PubChem CID 143464979) has the molecular formula C36H46BBrN6O6 and a molecular weight of 749.52 g/mol. Its IUPAC name is tert-butyl N-[[4-bromo-3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-1H-pyrazol-5-yl]methyl]-N-[3-[1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-3-yl]phenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[4-bromo-3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-1H-pyrazol-5-yl]methyl]-N-[3-[1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-3-yl]phenyl]carbamate
PubChem CID143464979
Molecular FormulaC36H46BBrN6O6
Molecular Weight749.52 g/mol
Exact Mass748.28
IUPAC Nametert-butyl N-[[4-bromo-3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-1H-pyrazol-5-yl]methyl]-N-[3-[1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-3-yl]phenyl]carbamate
SMILESCn1cc(B2OC(C)(C)C(C)(C)O2)c(-c2cccc(N(Cc3[nH]nc(-c4cccc(NC(=O)OC(C)(C)C)c4)c3Br)C(=O)OC(C)(C)C)c2)n1
InChIInChI=1S/C36H46BBrN6O6/c1-33(2,3)47-31(45)39-24-16-12-14-22(18-24)30-28(38)27(40-41-30)21-44(32(46)48-34(4,5)6)25-17-13-15-23(19-25)29-26(20-43(11)42-29)37-49-35(7,8)36(9,10)50-37/h12-20H,21H2,1-11H3,(H,39,45)(H,40,41)
InChIKeyLGYNSVYSYDFAKU-UHFFFAOYSA-N
XLogP7.83
TPSA132.83 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500749.52
LogP ≤ 57.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze tert-butyl N-[[4-bromo-3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-1H-pyrazol-5-yl]methyl]-N-[3-[1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-3-yl]phenyl]carbamate with MolForge

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Related Compounds

tert-butyl N-[3-(4-bromo-1-methylpyrazol-3-yl)phenyl]carbamate;tert-butyl N-[3-[1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-3-yl]phenyl]carbamate;ethane
CID 143461157
tert-butyl N-[3-(4-bromo-1-methylpyrazol-3-yl)phenyl]carbamate;2,3-dimethylbutan-2-yloxy-[1-methyl-3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]pyrazol-4-yl]borinic acid;ethane
CID 143464683
tert-butyl N-[[4-bromo-2-methyl-5-[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]pyrazol-3-yl]methyl]-N-[3-[1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-3-yl]phenyl]carbamate
CID 147943864
tert-butyl N-[(1S)-1-(4-bromophenyl)ethyl]carbamate;1,4-dimethyl-5-(4-propan-2-ylphenyl)pyrazole;1,4-dimethyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
CID 159654788
tert-butyl N-[3-[(5-bromo-2-oxo-1-pyridinyl)methyl]phenyl]carbamate;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indazole
CID 159770815
tert-butyl N-[3-(4-bromo-1-methylpyrazol-3-yl)phenyl]carbamate;tert-butyl N-[3-[1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-3-yl]phenyl]carbamate
CID 159811724
tert-butyl 4-[(5-bromo-2-oxo-1-pyridinyl)methyl]pyrazole-1-carboxylate;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indazole
CID 159918774
3-(4-bromo-1-methylpyrazol-3-yl)aniline;tert-butyl N-[3-(4-bromo-1-methylpyrazol-3-yl)phenyl]carbamate
CID 160473766
tert-butyl N-[methyl-(1-methyl-3-phenylpyrazol-4-yl)amino]carbamate;tert-butyl N-(1-methyl-3-phenylpyrazol-4-yl)carbamate
CID 160856131
tert-butyl (3S)-4-(3-bromo-5-fluorophenyl)-3-methylpiperazine-1-carboxylate;tert-butyl (3S)-4-[3-fluoro-5-(1H-pyrazol-4-yl)phenyl]-3-methylpiperazine-1-carboxylate;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole
CID 160900882
tert-butyl N-methyl-N-(1-methyl-3-phenylpyrazol-4-yl)carbamate;tert-butyl N-(1-methyl-3-phenylpyrazol-4-yl)carbamate
CID 161787301

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[4-bromo-3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-1H-pyrazol-5-yl]methyl]-N-[3-[1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-3-yl]phenyl]carbamate?
The IUPAC name of tert-butyl N-[[4-bromo-3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-1H-pyrazol-5-yl]methyl]-N-[3-[1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-3-yl]phenyl]carbamate (CID 143464979) is tert-butyl N-[[4-bromo-3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-1H-pyrazol-5-yl]methyl]-N-[3-[1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-3-yl]phenyl]carbamate.
What is the SMILES notation for tert-butyl N-[[4-bromo-3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-1H-pyrazol-5-yl]methyl]-N-[3-[1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-3-yl]phenyl]carbamate?
The canonical SMILES for tert-butyl N-[[4-bromo-3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-1H-pyrazol-5-yl]methyl]-N-[3-[1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-3-yl]phenyl]carbamate is Cn1cc(B2OC(C)(C)C(C)(C)O2)c(-c2cccc(N(Cc3[nH]nc(-c4cccc(NC(=O)OC(C)(C)C)c4)c3Br)C(=O)OC(C)(C)C)c2)n1.
What is the InChIKey of tert-butyl N-[[4-bromo-3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-1H-pyrazol-5-yl]methyl]-N-[3-[1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-3-yl]phenyl]carbamate?
The InChIKey is LGYNSVYSYDFAKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H46BBrN6O6/c1-33(2,3)47-31(45)39-24-16-12-14-22(18-24)30-28(38)27(40-41-30)21-44(32(46)48-34(4,5)6)25-17-13-15-23(19-25)29-26(20-43(11)42-29)37-49-35(7,8)36(9,10)50-37/h12-20H,21H2,1-11H3,(H,39,45)(H,40,41).
What are the key properties of tert-butyl N-[[4-bromo-3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-1H-pyrazol-5-yl]methyl]-N-[3-[1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-3-yl]phenyl]carbamate?
tert-butyl N-[[4-bromo-3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-1H-pyrazol-5-yl]methyl]-N-[3-[1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-3-yl]phenyl]carbamate has a molecular weight of 749.52 g/mol, XLogP of 7.83, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[4-bromo-3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-1H-pyrazol-5-yl]methyl]-N-[3-[1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-3-yl]phenyl]carbamate is sourced from PubChem (CID 143464979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).