1-Isobutyl-pyrazole-4-boronic acid pinacol ester

• CAS: 827614-66-4
• Catalog Number: ACM827614664
• Category: Other
• Molecular Weight: 250.14
• Molecular Formula: C₁₃H₂₃BN₂O₂
• Synonyms: 642614_ALDRICH, BM252, 1-Isobutylpyrazole-4-boronic acid pinacol ester, 1-Isobutyl-pyrazole-4-boronic acid pinacol ester, 1-Isobutyl-1H-pyrazole-4-boronic acid pinacol ester, 1-Isobutyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole, 827614-66-4
• IUPAC Name: 1-(2-methylpropyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
• Canonical SMILES: B1(OC(C(O1)(C)C)(C)C)C2=CN(N=C2)CC(C)C
• InChI Key: YMEBZRNYQBODKB-UHFFFAOYSA-N
• Boiling Point: 248-249ºC(lit.)
• Flash Point: 118 °F
• Density: 1.003 g/mL at 25ºC(lit.)
• Exact Mass: 250.18500
• Hazard Statements: Xi: Irritant
• H-Bond Acceptor: 4
• H-Bond Donor: 0
• Safety Description: 16-26-36

Custom Q&A

What is the molecular formula of 1-Isobutyl-pyrazole-4-boronic acid pinacol ester?

The molecular formula is C13H23BN2O2.

What is the molecular weight of 1-Isobutyl-pyrazole-4-boronic acid pinacol ester?

The molecular weight is 250.15 g/mol.

What is the IUPAC name of 1-Isobutyl-pyrazole-4-boronic acid pinacol ester?

The IUPAC name is 1-(2-methylpropyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole.

What is the InChI of 1-Isobutyl-pyrazole-4-boronic acid pinacol ester?

The InChI is InChI=1S/C13H23BN2O2/c1-10(2)8-16-9-11(7-15-16)14-17-12(3,4)13(5,6)18-14/h7,9-10H,8H2,1-6H3.

What is the InChIKey of 1-Isobutyl-pyrazole-4-boronic acid pinacol ester?

The InChIKey is YMEBZRNYQBODKB-UHFFFAOYSA-N.

What is the CAS number of 1-Isobutyl-pyrazole-4-boronic acid pinacol ester?

The CAS number is 827614-66-4.

What is the European Community (EC) number of 1-Isobutyl-pyrazole-4-boronic acid pinacol ester?

The EC number is 675-010-7.

What is the DSSTox Substance ID of 1-Isobutyl-pyrazole-4-boronic acid pinacol ester?

The DSSTox Substance ID is DTXSID00374778.

What is the hydrogen bond donor count of 1-Isobutyl-pyrazole-4-boronic acid pinacol ester?

The hydrogen bond donor count is 0.

What is the hydrogen bond acceptor count of 1-Isobutyl-pyrazole-4-boronic acid pinacol ester?

The hydrogen bond acceptor count is 3.

Synthetic Use

Upstream Synthesis Route 1

• 269410-08-4
• 78-77-3

• 827614-66-4

Reference: [1] Patent: US2014/288105, 2014, A1, . Location in patent: Paragraph 0216-0217