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

C38H56BBrN6O6 — CID 143464683

IUPACtert-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
SMILESCC.CC(C)C(C)(C)OB(O)c1cn(C)nc1-c1cccc(NC(=O)OC(C)(C)C)c1.Cn1cc(Br)c(-c2cccc(NC(=O)OC(C)(C)C)c2)n1
InChIInChI=1S/C21H32BN3O4.C15H18BrN3O2.C2H6/c1-14(2)21(6,7)29-22(27)17-13-25(8)24-18(17)15-10-9-11-16(12-15)23-19(26)28-20(3,4)5;1-15(2,3)21-14(20)17-11-7-5-6-10(8-11)13-12(16)9-19(4)18-13;1-2/h9-14,27H,1-8H3,(H,23,26);5-9H,1-4H3,(H,17,20);1-2H3
InChIKeyHTNPJFSHIREDFI-UHFFFAOYSA-N
MW783.62 g/mol
LogP8.80
Rot. Bonds8

About 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

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 (PubChem CID 143464683) has the molecular formula C38H56BBrN6O6 and a molecular weight of 783.62 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID143464683
Molecular FormulaC38H56BBrN6O6
Molecular Weight783.62 g/mol
Exact Mass782.35
IUPAC Nametert-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
SMILESCC.CC(C)C(C)(C)OB(O)c1cn(C)nc1-c1cccc(NC(=O)OC(C)(C)C)c1.Cn1cc(Br)c(-c2cccc(NC(=O)OC(C)(C)C)c2)n1
InChIInChI=1S/C21H32BN3O4.C15H18BrN3O2.C2H6/c1-14(2)21(6,7)29-22(27)17-13-25(8)24-18(17)15-10-9-11-16(12-15)23-19(26)28-20(3,4)5;1-15(2,3)21-14(20)17-11-7-5-6-10(8-11)13-12(16)9-19(4)18-13;1-2/h9-14,27H,1-8H3,(H,23,26);5-9H,1-4H3,(H,17,20);1-2H3
InChIKeyHTNPJFSHIREDFI-UHFFFAOYSA-N
XLogP8.80
TPSA141.76 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500783.62
LogP ≤ 58.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 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 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 N-[3-(4-bromo-1-ethylpyrazol-3-yl)-2-fluorophenyl]carbamate
CID 66729611
prop-1-en-2-yl N-[3-(4-bromo-1-methylpyrazol-5-yl)phenyl]carbamate
CID 10172105
propan-2-yl N-[3-(4-bromo-1-methylpyrazol-5-yl)phenyl]carbamate
CID 10172126
ethyl N-[3-(4-bromo-1-methylpyrazol-5-yl)phenyl]carbamate
CID 10193339
methyl N-[3-(4-bromo-1-methylpyrazol-3-yl)phenyl]carbamate
CID 22094550
Tert-butyl 3-(4-bromo-1-methyl-1h-pyrazol-3-yl)phenylcarbamate
CID 22094551
tert-butyl N-[3-(4-bromo-1-methylpyrazol-3-yl)anilino]carbamate
CID 53723523
Tert-butyl 3-(1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1h-pyrazol-3-yl)phenylcarbamate
CID 57803202
butyl N-[3-(4-bromo-1-methylpyrazol-5-yl)phenyl]carbamate
CID 69700620
1-(2H-pyridin-1-yl)ethyl N-[3-(4-bromo-1-methylpyrazol-5-yl)phenyl]carbamate
CID 69710334
tert-Butyl 3-((4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazol-1-yl)methyl)phenylcarbamate
CID 70983056
[3-(4-Bromo-1-methylpyrazol-3-yl)phenyl]carbamic acid
CID 140513889

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC.CC(C)C(C)(C)OB(O)c1cn(C)nc1-c1cccc(NC(=O)OC(C)(C)C)c1.Cn1cc(Br)c(-c2cccc(NC(=O)OC(C)(C)C)c2)n1.
What is the InChIKey of 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?
The InChIKey is HTNPJFSHIREDFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32BN3O4.C15H18BrN3O2.C2H6/c1-14(2)21(6,7)29-22(27)17-13-25(8)24-18(17)15-10-9-11-16(12-15)23-19(26)28-20(3,4)5;1-15(2,3)21-14(20)17-11-7-5-6-10(8-11)13-12(16)9-19(4)18-13;1-2/h9-14,27H,1-8H3,(H,23,26);5-9H,1-4H3,(H,17,20);1-2H3.
What are the key properties of 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?
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 has a molecular weight of 783.62 g/mol, XLogP of 8.80, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 143464683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).