1-Benzyl-1H-pyrazole-4-boronic acid pinacol ester

• CAS: 761446-45-1
• Catalog Number: ACM761446451
• Category: Boronic Esters
• Molecular Weight: 284.17
• Molecular Formula: C₁₆H₂₁BN₂O₂
• Synonyms: 636002_ALDRICH, BM107, 1-Benzylpyrazole-4-boronic acid pinacol ester, 1-Benzyl-4-pyrazole boronic acid pinacol ester, 1-Benzyl-1H-pyrazole-4-boronic acid pinacol ester, 1-Benzyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole, 761446-45-1
• IUPAC Name: 1-(phenylmethyl)-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)CC3=CC=CC=C3
• InChI Key: ZVPORPUUZXIPEF-UHFFFAOYSA-N
• Boiling Point: 427.9ºC at 760 mmHg
• Melting Point: 86-91ºC
• Flash Point: 212.6ºC
• Density: 1.07g/cm³
• Appearance: off-white to light yellow crystals
• Exact Mass: 284.17000
• Hazard Statements: Xi: Irritant
• H-Bond Acceptor: 4
• H-Bond Donor: 0
• Safety Description: S26-S37/39
• WGK Germany: 3

Custom Q&A

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

The molecular formula is C16H21BN2O2.

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

The molecular weight is 284.2 g/mol.

What is the IUPAC name of the compound?

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

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

The InChI is InChI=1S/C16H21BN2O2/c1-15(2)16(3,4)21-17(20-15)14-10-18-19(12-14)11-13-8-6-5-7-9-13/h5-10,12H,11H2,1-4H3.

What is the InChIKey of the compound?

The InChIKey is ZVPORPUUZXIPEF-UHFFFAOYSA-N.

What is the canonical SMILES of the compound?

The canonical SMILES is B1(OC(C(O1)(C)C)(C)C)C2=CN(N=C2)CC3=CC=CC=C3.

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

The CAS number is 761446-45-1.

What is the European Community (EC) number of the compound?

The EC number is 671-685-7.

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

The DSSTox Substance ID is DTXSID80370495.

Is 1-Benzyl-1H-pyrazole-4-boronic acid pinacol ester a canonicalized compound?

Yes, it is a canonicalized compound.

Synthetic Use

Upstream Synthesis Route 1

• 269410-08-4
• 100-39-0

• 761446-45-1

Reference: [1] Patent: US2018/296543, 2018, A1, . Location in patent: Paragraph 0573; 0574; 0600

Upstream Synthesis Route 2

• 50877-42-4
• 73183-34-3

• 761446-45-1

Reference: [1] Patent: US8080566, 2011, B1, . Location in patent: Page/Page column 57

Upstream Synthesis Route 3

• 50877-41-3
• 185990-03-8

• 761446-45-1

Reference: [1] Chemical Science, 2015, vol. 6, # 5, p. 2943 - 2951