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

C37H48BBrN6O6 — CID 147943864

IUPACtert-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
SMILESCn1cc(B2OC(C)(C)C(C)(C)O2)c(-c2cccc(N(Cc3c(Br)c(-c4cccc(NC(=O)OC(C)(C)C)c4)nn3C)C(=O)OC(C)(C)C)c2)n1
InChIInChI=1S/C37H48BBrN6O6/c1-34(2,3)48-32(46)40-25-17-13-15-23(19-25)31-29(39)28(44(12)42-31)22-45(33(47)49-35(4,5)6)26-18-14-16-24(20-26)30-27(21-43(11)41-30)38-50-36(7,8)37(9,10)51-38/h13-21H,22H2,1-12H3,(H,40,46)
InChIKeyIMHBUOJHAQDRFF-UHFFFAOYSA-N
MW763.54 g/mol
LogP7.84
Rot. Bonds7

About 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

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 (PubChem CID 147943864) has the molecular formula C37H48BBrN6O6 and a molecular weight of 763.54 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID147943864
Molecular FormulaC37H48BBrN6O6
Molecular Weight763.54 g/mol
Exact Mass762.29
IUPAC Nametert-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
SMILESCn1cc(B2OC(C)(C)C(C)(C)O2)c(-c2cccc(N(Cc3c(Br)c(-c4cccc(NC(=O)OC(C)(C)C)c4)nn3C)C(=O)OC(C)(C)C)c2)n1
InChIInChI=1S/C37H48BBrN6O6/c1-34(2,3)48-32(46)40-25-17-13-15-23(19-25)31-29(39)28(44(12)42-31)22-45(33(47)49-35(4,5)6)26-18-14-16-24(20-26)30-27(21-43(11)41-30)38-50-36(7,8)37(9,10)51-38/h13-21H,22H2,1-12H3,(H,40,46)
InChIKeyIMHBUOJHAQDRFF-UHFFFAOYSA-N
XLogP7.84
TPSA121.97 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500763.54
LogP ≤ 57.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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CID 166347146
Tert-butyl 3-(4-bromo-1-methyl-1h-pyrazol-3-yl)phenylcarbamate
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Tert-butyl 3-(1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1h-pyrazol-3-yl)phenylcarbamate
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CID 69710334
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-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
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CID 159118213
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-(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
3-Bromoaniline;methane;3-(1-methylpyrazol-4-yl)aniline;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
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4-Bromo-1-methyl-3-phenylpyrazole;1-methyl-3-phenyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
CID 160266379

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cn1cc(B2OC(C)(C)C(C)(C)O2)c(-c2cccc(N(Cc3c(Br)c(-c4cccc(NC(=O)OC(C)(C)C)c4)nn3C)C(=O)OC(C)(C)C)c2)n1.
What is the InChIKey of 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?
The InChIKey is IMHBUOJHAQDRFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H48BBrN6O6/c1-34(2,3)48-32(46)40-25-17-13-15-23(19-25)31-29(39)28(44(12)42-31)22-45(33(47)49-35(4,5)6)26-18-14-16-24(20-26)30-27(21-43(11)41-30)38-50-36(7,8)37(9,10)51-38/h13-21H,22H2,1-12H3,(H,40,46).
What are the key properties of 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?
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 has a molecular weight of 763.54 g/mol, XLogP of 7.84, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 147943864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).