2-[(4-bromo-3,5-dimethylpyrazol-1-yl)methoxy]ethyl-trimethylsilane;4-bromo-3,5-dimethyl-2H-pyrrole;methyl 3-[3,5-dimethyl-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]-4-isocyanobenzoate;methyl 4-isocyano-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate

C52H74BBr2N7O8Si2 — CID 158091805

IUPAC2-[(4-bromo-3,5-dimethylpyrazol-1-yl)methoxy]ethyl-trimethylsilane;4-bromo-3,5-dimethyl-2H-pyrrole;methyl 3-[3,5-dimethyl-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]-4-isocyanobenzoate;methyl 4-isocyano-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate
SMILESCC1=NCC(C)=C1Br.Cc1nn(COCC[Si](C)(C)C)c(C)c1Br.[C-]#[N+]c1ccc(C(=O)OC)cc1-c1c(C)nn(COCC[Si](C)(C)C)c1C.[C-]#[N+]c1ccc(C(=O)OC)cc1B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C20H27N3O3Si.C15H18BNO4.C11H21BrN2OSi.C6H8BrN/c1-14-19(15(2)23(22-14)13-26-10-11-27(5,6)7)17-12-16(20(24)25-4)8-9-18(17)21-3;1-14(2)15(3,4)21-16(20-14)11-9-10(13(18)19-6)7-8-12(11)17-5;1-9-11(12)10(2)14(13-9)8-15-6-7-16(3,4)5;1-4-3-8-5(2)6(4)7/h8-9,12H,10-11,13H2,1-2,4-7H3;7-9H,1-4,6H3;6-8H2,1-5H3;3H2,1-2H3
InChIKeyFOEQRXISDBRXMN-UHFFFAOYSA-N
MW1152.00 g/mol
LogP12.84
Rot. Bonds14

About 2-[(4-bromo-3,5-dimethylpyrazol-1-yl)methoxy]ethyl-trimethylsilane;4-bromo-3,5-dimethyl-2H-pyrrole;methyl 3-[3,5-dimethyl-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]-4-isocyanobenzoate;methyl 4-isocyano-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate

2-[(4-bromo-3,5-dimethylpyrazol-1-yl)methoxy]ethyl-trimethylsilane;4-bromo-3,5-dimethyl-2H-pyrrole;methyl 3-[3,5-dimethyl-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]-4-isocyanobenzoate;methyl 4-isocyano-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate (PubChem CID 158091805) has the molecular formula C52H74BBr2N7O8Si2 and a molecular weight of 1152.00 g/mol. Its IUPAC name is 2-[(4-bromo-3,5-dimethylpyrazol-1-yl)methoxy]ethyl-trimethylsilane;4-bromo-3,5-dimethyl-2H-pyrrole;methyl 3-[3,5-dimethyl-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]-4-isocyanobenzoate;methyl 4-isocyano-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate.

Molecular Properties

Compound Name2-[(4-bromo-3,5-dimethylpyrazol-1-yl)methoxy]ethyl-trimethylsilane;4-bromo-3,5-dimethyl-2H-pyrrole;methyl 3-[3,5-dimethyl-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]-4-isocyanobenzoate;methyl 4-isocyano-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate
PubChem CID158091805
Molecular FormulaC52H74BBr2N7O8Si2
Molecular Weight1152.00 g/mol
Exact Mass1149.36
IUPAC Name2-[(4-bromo-3,5-dimethylpyrazol-1-yl)methoxy]ethyl-trimethylsilane;4-bromo-3,5-dimethyl-2H-pyrrole;methyl 3-[3,5-dimethyl-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]-4-isocyanobenzoate;methyl 4-isocyano-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate
SMILESCC1=NCC(C)=C1Br.Cc1nn(COCC[Si](C)(C)C)c(C)c1Br.[C-]#[N+]c1ccc(C(=O)OC)cc1-c1c(C)nn(COCC[Si](C)(C)C)c1C.[C-]#[N+]c1ccc(C(=O)OC)cc1B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C20H27N3O3Si.C15H18BNO4.C11H21BrN2OSi.C6H8BrN/c1-14-19(15(2)23(22-14)13-26-10-11-27(5,6)7)17-12-16(20(24)25-4)8-9-18(17)21-3;1-14(2)15(3,4)21-16(20-14)11-9-10(13(18)19-6)7-8-12(11)17-5;1-9-11(12)10(2)14(13-9)8-15-6-7-16(3,4)5;1-4-3-8-5(2)6(4)7/h8-9,12H,10-11,13H2,1-2,4-7H3;7-9H,1-4,6H3;6-8H2,1-5H3;3H2,1-2H3
InChIKeyFOEQRXISDBRXMN-UHFFFAOYSA-N
XLogP12.84
TPSA146.24 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds14
Heavy Atoms72
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001152.00
LogP ≤ 512.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromo-3,5-dimethylpyrazol-1-yl)methoxy]ethyl-trimethylsilane;4-bromo-3,5-dimethyl-2H-pyrrole;methyl 3-[3,5-dimethyl-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]-4-isocyanobenzoate;methyl 4-isocyano-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate?
The IUPAC name of 2-[(4-bromo-3,5-dimethylpyrazol-1-yl)methoxy]ethyl-trimethylsilane;4-bromo-3,5-dimethyl-2H-pyrrole;methyl 3-[3,5-dimethyl-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]-4-isocyanobenzoate;methyl 4-isocyano-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate (CID 158091805) is 2-[(4-bromo-3,5-dimethylpyrazol-1-yl)methoxy]ethyl-trimethylsilane;4-bromo-3,5-dimethyl-2H-pyrrole;methyl 3-[3,5-dimethyl-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]-4-isocyanobenzoate;methyl 4-isocyano-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate.
What is the SMILES notation for 2-[(4-bromo-3,5-dimethylpyrazol-1-yl)methoxy]ethyl-trimethylsilane;4-bromo-3,5-dimethyl-2H-pyrrole;methyl 3-[3,5-dimethyl-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]-4-isocyanobenzoate;methyl 4-isocyano-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate?
The canonical SMILES for 2-[(4-bromo-3,5-dimethylpyrazol-1-yl)methoxy]ethyl-trimethylsilane;4-bromo-3,5-dimethyl-2H-pyrrole;methyl 3-[3,5-dimethyl-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]-4-isocyanobenzoate;methyl 4-isocyano-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate is CC1=NCC(C)=C1Br.Cc1nn(COCC[Si](C)(C)C)c(C)c1Br.[C-]#[N+]c1ccc(C(=O)OC)cc1-c1c(C)nn(COCC[Si](C)(C)C)c1C.[C-]#[N+]c1ccc(C(=O)OC)cc1B1OC(C)(C)C(C)(C)O1.
What is the InChIKey of 2-[(4-bromo-3,5-dimethylpyrazol-1-yl)methoxy]ethyl-trimethylsilane;4-bromo-3,5-dimethyl-2H-pyrrole;methyl 3-[3,5-dimethyl-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]-4-isocyanobenzoate;methyl 4-isocyano-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate?
The InChIKey is FOEQRXISDBRXMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N3O3Si.C15H18BNO4.C11H21BrN2OSi.C6H8BrN/c1-14-19(15(2)23(22-14)13-26-10-11-27(5,6)7)17-12-16(20(24)25-4)8-9-18(17)21-3;1-14(2)15(3,4)21-16(20-14)11-9-10(13(18)19-6)7-8-12(11)17-5;1-9-11(12)10(2)14(13-9)8-15-6-7-16(3,4)5;1-4-3-8-5(2)6(4)7/h8-9,12H,10-11,13H2,1-2,4-7H3;7-9H,1-4,6H3;6-8H2,1-5H3;3H2,1-2H3.
What are the key properties of 2-[(4-bromo-3,5-dimethylpyrazol-1-yl)methoxy]ethyl-trimethylsilane;4-bromo-3,5-dimethyl-2H-pyrrole;methyl 3-[3,5-dimethyl-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]-4-isocyanobenzoate;methyl 4-isocyano-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate?
2-[(4-bromo-3,5-dimethylpyrazol-1-yl)methoxy]ethyl-trimethylsilane;4-bromo-3,5-dimethyl-2H-pyrrole;methyl 3-[3,5-dimethyl-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]-4-isocyanobenzoate;methyl 4-isocyano-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate has a molecular weight of 1152.00 g/mol, XLogP of 12.84, 14 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-bromo-3,5-dimethylpyrazol-1-yl)methoxy]ethyl-trimethylsilane;4-bromo-3,5-dimethyl-2H-pyrrole;methyl 3-[3,5-dimethyl-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]-4-isocyanobenzoate;methyl 4-isocyano-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate is sourced from PubChem (CID 158091805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).