1-benzyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;ethyl 4-(1-benzylpyrazol-4-yl)-1-(2-trimethylsilylethoxymethyl)imidazole-2-carboxylate;ethyl 4-bromo-1-(2-trimethylsilylethoxymethyl)imidazole-2-carboxylate

C50H72BBrN8O8Si2 — CID 159076579

IUPAC1-benzyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;ethyl 4-(1-benzylpyrazol-4-yl)-1-(2-trimethylsilylethoxymethyl)imidazole-2-carboxylate;ethyl 4-bromo-1-(2-trimethylsilylethoxymethyl)imidazole-2-carboxylate
SMILESCC1(C)OB(c2cnn(Cc3ccccc3)c2)OC1(C)C.CCOC(=O)c1nc(-c2cnn(Cc3ccccc3)c2)cn1COCC[Si](C)(C)C.CCOC(=O)c1nc(Br)cn1COCC[Si](C)(C)C
InChIInChI=1S/C22H30N4O3Si.C16H21BN2O2.C12H21BrN2O3Si/c1-5-29-22(27)21-24-20(16-25(21)17-28-11-12-30(2,3)4)19-13-23-26(15-19)14-18-9-7-6-8-10-18;1-15(2)16(3,4)21-17(20-15)14-10-18-19(12-14)11-13-8-6-5-7-9-13;1-5-18-12(16)11-14-10(13)8-15(11)9-17-6-7-19(2,3)4/h6-10,13,15-16H,5,11-12,14,17H2,1-4H3;5-10,12H,11H2,1-4H3;8H,5-7,9H2,1-4H3
InChIKeyKAIBRCRMKKTLCH-UHFFFAOYSA-N
MW1060.06 g/mol
LogP9.65
Rot. Bonds20

About 1-benzyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;ethyl 4-(1-benzylpyrazol-4-yl)-1-(2-trimethylsilylethoxymethyl)imidazole-2-carboxylate;ethyl 4-bromo-1-(2-trimethylsilylethoxymethyl)imidazole-2-carboxylate

1-benzyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;ethyl 4-(1-benzylpyrazol-4-yl)-1-(2-trimethylsilylethoxymethyl)imidazole-2-carboxylate;ethyl 4-bromo-1-(2-trimethylsilylethoxymethyl)imidazole-2-carboxylate (PubChem CID 159076579) has the molecular formula C50H72BBrN8O8Si2 and a molecular weight of 1060.06 g/mol. Its IUPAC name is 1-benzyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;ethyl 4-(1-benzylpyrazol-4-yl)-1-(2-trimethylsilylethoxymethyl)imidazole-2-carboxylate;ethyl 4-bromo-1-(2-trimethylsilylethoxymethyl)imidazole-2-carboxylate.

Molecular Properties

Compound Name1-benzyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;ethyl 4-(1-benzylpyrazol-4-yl)-1-(2-trimethylsilylethoxymethyl)imidazole-2-carboxylate;ethyl 4-bromo-1-(2-trimethylsilylethoxymethyl)imidazole-2-carboxylate
PubChem CID159076579
Molecular FormulaC50H72BBrN8O8Si2
Molecular Weight1060.06 g/mol
Exact Mass1058.43
IUPAC Name1-benzyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;ethyl 4-(1-benzylpyrazol-4-yl)-1-(2-trimethylsilylethoxymethyl)imidazole-2-carboxylate;ethyl 4-bromo-1-(2-trimethylsilylethoxymethyl)imidazole-2-carboxylate
SMILESCC1(C)OB(c2cnn(Cc3ccccc3)c2)OC1(C)C.CCOC(=O)c1nc(-c2cnn(Cc3ccccc3)c2)cn1COCC[Si](C)(C)C.CCOC(=O)c1nc(Br)cn1COCC[Si](C)(C)C
InChIInChI=1S/C22H30N4O3Si.C16H21BN2O2.C12H21BrN2O3Si/c1-5-29-22(27)21-24-20(16-25(21)17-28-11-12-30(2,3)4)19-13-23-26(15-19)14-18-9-7-6-8-10-18;1-15(2)16(3,4)21-17(20-15)14-10-18-19(12-14)11-13-8-6-5-7-9-13;1-5-18-12(16)11-14-10(13)8-15(11)9-17-6-7-19(2,3)4/h6-10,13,15-16H,5,11-12,14,17H2,1-4H3;5-10,12H,11H2,1-4H3;8H,5-7,9H2,1-4H3
InChIKeyKAIBRCRMKKTLCH-UHFFFAOYSA-N
XLogP9.65
TPSA160.80 Ų
H-Bond Donors
H-Bond Acceptors16
Rotatable Bonds20
Heavy Atoms70
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001060.06
LogP ≤ 59.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze 1-benzyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;ethyl 4-(1-benzylpyrazol-4-yl)-1-(2-trimethylsilylethoxymethyl)imidazole-2-carboxylate;ethyl 4-bromo-1-(2-trimethylsilylethoxymethyl)imidazole-2-carboxylate 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

ethyl 4-(3-chlorophenyl)-1-(2-trimethylsilylethoxymethyl)imidazole-2-carboxylate
CID 156643880
ethyl 1-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]pyrazole-4-carboxylate
CID 175986068
4-bromo-1-(2-trimethylsilylethoxymethyl)imidazole-2-carboxamide
CID 140827014
1-[(4-ethylphenyl)methyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
CID 166001467
methyl 4-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]methyl]benzoate
CID 122359980
tert-butyl 4-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]methyl]benzoate
CID 137333342
ethane;1-(2-phenylmethoxyethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
CID 163256208
lithium;4-bromo-5-deuterio-1-(2-trimethylsilylethoxymethyl)imidazole-2-carboxylate;ethyl 5-deuterio-4-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-1-ium-3-carboxylate;bromide
CID 162121650
3-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]methyl]phenol
CID 131631745
4-methyl-1-(2-trimethylsilylethoxymethyl)imidazole-2-carboxylic acid
CID 142729257
1-[(4-methylsulfinylphenyl)methyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
CID 142557074
1-[(4-propan-2-ylphenyl)methyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
CID 137333341

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;ethyl 4-(1-benzylpyrazol-4-yl)-1-(2-trimethylsilylethoxymethyl)imidazole-2-carboxylate;ethyl 4-bromo-1-(2-trimethylsilylethoxymethyl)imidazole-2-carboxylate?
The IUPAC name of 1-benzyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;ethyl 4-(1-benzylpyrazol-4-yl)-1-(2-trimethylsilylethoxymethyl)imidazole-2-carboxylate;ethyl 4-bromo-1-(2-trimethylsilylethoxymethyl)imidazole-2-carboxylate (CID 159076579) is 1-benzyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;ethyl 4-(1-benzylpyrazol-4-yl)-1-(2-trimethylsilylethoxymethyl)imidazole-2-carboxylate;ethyl 4-bromo-1-(2-trimethylsilylethoxymethyl)imidazole-2-carboxylate.
What is the SMILES notation for 1-benzyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;ethyl 4-(1-benzylpyrazol-4-yl)-1-(2-trimethylsilylethoxymethyl)imidazole-2-carboxylate;ethyl 4-bromo-1-(2-trimethylsilylethoxymethyl)imidazole-2-carboxylate?
The canonical SMILES for 1-benzyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;ethyl 4-(1-benzylpyrazol-4-yl)-1-(2-trimethylsilylethoxymethyl)imidazole-2-carboxylate;ethyl 4-bromo-1-(2-trimethylsilylethoxymethyl)imidazole-2-carboxylate is CC1(C)OB(c2cnn(Cc3ccccc3)c2)OC1(C)C.CCOC(=O)c1nc(-c2cnn(Cc3ccccc3)c2)cn1COCC[Si](C)(C)C.CCOC(=O)c1nc(Br)cn1COCC[Si](C)(C)C.
What is the InChIKey of 1-benzyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;ethyl 4-(1-benzylpyrazol-4-yl)-1-(2-trimethylsilylethoxymethyl)imidazole-2-carboxylate;ethyl 4-bromo-1-(2-trimethylsilylethoxymethyl)imidazole-2-carboxylate?
The InChIKey is KAIBRCRMKKTLCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N4O3Si.C16H21BN2O2.C12H21BrN2O3Si/c1-5-29-22(27)21-24-20(16-25(21)17-28-11-12-30(2,3)4)19-13-23-26(15-19)14-18-9-7-6-8-10-18;1-15(2)16(3,4)21-17(20-15)14-10-18-19(12-14)11-13-8-6-5-7-9-13;1-5-18-12(16)11-14-10(13)8-15(11)9-17-6-7-19(2,3)4/h6-10,13,15-16H,5,11-12,14,17H2,1-4H3;5-10,12H,11H2,1-4H3;8H,5-7,9H2,1-4H3.
What are the key properties of 1-benzyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;ethyl 4-(1-benzylpyrazol-4-yl)-1-(2-trimethylsilylethoxymethyl)imidazole-2-carboxylate;ethyl 4-bromo-1-(2-trimethylsilylethoxymethyl)imidazole-2-carboxylate?
1-benzyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;ethyl 4-(1-benzylpyrazol-4-yl)-1-(2-trimethylsilylethoxymethyl)imidazole-2-carboxylate;ethyl 4-bromo-1-(2-trimethylsilylethoxymethyl)imidazole-2-carboxylate has a molecular weight of 1060.06 g/mol, XLogP of 9.65, 20 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;ethyl 4-(1-benzylpyrazol-4-yl)-1-(2-trimethylsilylethoxymethyl)imidazole-2-carboxylate;ethyl 4-bromo-1-(2-trimethylsilylethoxymethyl)imidazole-2-carboxylate is sourced from PubChem (CID 159076579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).