3-[(5-bromo-1-methylpyrazol-4-yl)methyl]-1-(2-trimethylsilylethoxymethyl)pyrazole-5-carbonitrile;5-fluoro-1-hydroxy-3-methyl-3H-2,1-benzoxaborole

C23H30BBrFN5O3Si — CID 165105185

IUPAC3-[(5-bromo-1-methylpyrazol-4-yl)methyl]-1-(2-trimethylsilylethoxymethyl)pyrazole-5-carbonitrile;5-fluoro-1-hydroxy-3-methyl-3H-2,1-benzoxaborole
SMILESCC1OB(O)c2ccc(F)cc21.Cn1ncc(Cc2cc(C#N)n(COCC[Si](C)(C)C)n2)c1Br
InChIInChI=1S/C15H22BrN5OSi.C8H8BFO2/c1-20-15(16)12(10-18-20)7-13-8-14(9-17)21(19-13)11-22-5-6-23(2,3)4;1-5-7-4-6(10)2-3-8(7)9(11)12-5/h8,10H,5-7,11H2,1-4H3;2-5,11H,1H3
InChIKeyYZSYJMQHMTYCJE-UHFFFAOYSA-N
MW562.33 g/mol
LogP3.76
Rot. Bonds7

About 3-[(5-bromo-1-methylpyrazol-4-yl)methyl]-1-(2-trimethylsilylethoxymethyl)pyrazole-5-carbonitrile;5-fluoro-1-hydroxy-3-methyl-3H-2,1-benzoxaborole

3-[(5-bromo-1-methylpyrazol-4-yl)methyl]-1-(2-trimethylsilylethoxymethyl)pyrazole-5-carbonitrile;5-fluoro-1-hydroxy-3-methyl-3H-2,1-benzoxaborole (PubChem CID 165105185) has the molecular formula C23H30BBrFN5O3Si and a molecular weight of 562.33 g/mol. Its IUPAC name is 3-[(5-bromo-1-methylpyrazol-4-yl)methyl]-1-(2-trimethylsilylethoxymethyl)pyrazole-5-carbonitrile;5-fluoro-1-hydroxy-3-methyl-3H-2,1-benzoxaborole.

Molecular Properties

Compound Name3-[(5-bromo-1-methylpyrazol-4-yl)methyl]-1-(2-trimethylsilylethoxymethyl)pyrazole-5-carbonitrile;5-fluoro-1-hydroxy-3-methyl-3H-2,1-benzoxaborole
PubChem CID165105185
Molecular FormulaC23H30BBrFN5O3Si
Molecular Weight562.33 g/mol
Exact Mass561.14
IUPAC Name3-[(5-bromo-1-methylpyrazol-4-yl)methyl]-1-(2-trimethylsilylethoxymethyl)pyrazole-5-carbonitrile;5-fluoro-1-hydroxy-3-methyl-3H-2,1-benzoxaborole
SMILESCC1OB(O)c2ccc(F)cc21.Cn1ncc(Cc2cc(C#N)n(COCC[Si](C)(C)C)n2)c1Br
InChIInChI=1S/C15H22BrN5OSi.C8H8BFO2/c1-20-15(16)12(10-18-20)7-13-8-14(9-17)21(19-13)11-22-5-6-23(2,3)4;1-5-7-4-6(10)2-3-8(7)9(11)12-5/h8,10H,5-7,11H2,1-4H3;2-5,11H,1H3
InChIKeyYZSYJMQHMTYCJE-UHFFFAOYSA-N
XLogP3.76
TPSA98.12 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500562.33
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(5-bromo-1-methylpyrazol-4-yl)methyl]-1-(2-trimethylsilylethoxymethyl)pyrazole-5-carbonitrile;5-fluoro-1-hydroxy-3-methyl-3H-2,1-benzoxaborole?
The IUPAC name of 3-[(5-bromo-1-methylpyrazol-4-yl)methyl]-1-(2-trimethylsilylethoxymethyl)pyrazole-5-carbonitrile;5-fluoro-1-hydroxy-3-methyl-3H-2,1-benzoxaborole (CID 165105185) is 3-[(5-bromo-1-methylpyrazol-4-yl)methyl]-1-(2-trimethylsilylethoxymethyl)pyrazole-5-carbonitrile;5-fluoro-1-hydroxy-3-methyl-3H-2,1-benzoxaborole.
What is the SMILES notation for 3-[(5-bromo-1-methylpyrazol-4-yl)methyl]-1-(2-trimethylsilylethoxymethyl)pyrazole-5-carbonitrile;5-fluoro-1-hydroxy-3-methyl-3H-2,1-benzoxaborole?
The canonical SMILES for 3-[(5-bromo-1-methylpyrazol-4-yl)methyl]-1-(2-trimethylsilylethoxymethyl)pyrazole-5-carbonitrile;5-fluoro-1-hydroxy-3-methyl-3H-2,1-benzoxaborole is CC1OB(O)c2ccc(F)cc21.Cn1ncc(Cc2cc(C#N)n(COCC[Si](C)(C)C)n2)c1Br.
What is the InChIKey of 3-[(5-bromo-1-methylpyrazol-4-yl)methyl]-1-(2-trimethylsilylethoxymethyl)pyrazole-5-carbonitrile;5-fluoro-1-hydroxy-3-methyl-3H-2,1-benzoxaborole?
The InChIKey is YZSYJMQHMTYCJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22BrN5OSi.C8H8BFO2/c1-20-15(16)12(10-18-20)7-13-8-14(9-17)21(19-13)11-22-5-6-23(2,3)4;1-5-7-4-6(10)2-3-8(7)9(11)12-5/h8,10H,5-7,11H2,1-4H3;2-5,11H,1H3.
What are the key properties of 3-[(5-bromo-1-methylpyrazol-4-yl)methyl]-1-(2-trimethylsilylethoxymethyl)pyrazole-5-carbonitrile;5-fluoro-1-hydroxy-3-methyl-3H-2,1-benzoxaborole?
3-[(5-bromo-1-methylpyrazol-4-yl)methyl]-1-(2-trimethylsilylethoxymethyl)pyrazole-5-carbonitrile;5-fluoro-1-hydroxy-3-methyl-3H-2,1-benzoxaborole has a molecular weight of 562.33 g/mol, XLogP of 3.76, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-bromo-1-methylpyrazol-4-yl)methyl]-1-(2-trimethylsilylethoxymethyl)pyrazole-5-carbonitrile;5-fluoro-1-hydroxy-3-methyl-3H-2,1-benzoxaborole is sourced from PubChem (CID 165105185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).