1,3,5-Trimethyl-1H-pyrazole-4-boronic acid pinacol ester

• CAS: 844891-04-9
• Catalog Number: ACM844891049
• Category: Other
• Molecular Weight: 236.12
• Molecular Formula: C₁₂H₂₁BN₂O₂
• Synonyms: 654396_ALDRICH, BM359, CC 14739, 1,3,5-Trimethyl-1H-pyrazole-4-boronic acid pinacol ester, 1,3,5-Trimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole, 844891-04-9
• IUPAC Name: 1,3,5-trimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
• InChI Key: IZNGYNMIIVJWSO-UHFFFAOYSA-N
• Boiling Point: 335.7ºC at 760 mmHg
• Melting Point: 91-93ºC
• Flash Point: 156.8ºC
• Density: 1.04g/cm³
• Exact Mass: 236.17000
• Hazard Statements: Xn:Harmful
• H-Bond Acceptor: 4
• H-Bond Donor: 0
• Safety Description: 26-36/37/39-36-22

Custom Q&A

What is the molecular formula of 1,3,5-Trimethyl-1H-pyrazole-4-boronic acid pinacol ester?

The molecular formula is C12H21BN2O2.

What is the molecular weight of 1,3,5-Trimethyl-1H-pyrazole-4-boronic acid pinacol ester?

The molecular weight is 236.12 g/mol.

What is the IUPAC name of 1,3,5-Trimethyl-1H-pyrazole-4-boronic acid pinacol ester?

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

What is the InChI of 1,3,5-Trimethyl-1H-pyrazole-4-boronic acid pinacol ester?

The InChI is InChI=1S/C12H21BN2O2/c1-8-10(9(2)15(7)14-8)13-16-11(3,4)12(5,6)17-13/h1-7H3.

What is the InChIKey of 1,3,5-Trimethyl-1H-pyrazole-4-boronic acid pinacol ester?

The InChIKey is IZNGYNMIIVJWSO-UHFFFAOYSA-N.

What is the canonical SMILES of 1,3,5-Trimethyl-1H-pyrazole-4-boronic acid pinacol ester?

The canonical SMILES is B1(OC(C(O1)(C)C)(C)C)C2=C(N(N=C2C)C)C.

What is the CAS number of 1,3,5-Trimethyl-1H-pyrazole-4-boronic acid pinacol ester?

The CAS number is 844891-04-9.

What is the European Community (EC) number of 1,3,5-Trimethyl-1H-pyrazole-4-boronic acid pinacol ester?

The European Community (EC) number is 677-047-4.

What is the DSSTox Substance ID of 1,3,5-Trimethyl-1H-pyrazole-4-boronic acid pinacol ester?

The DSSTox Substance ID is DTXSID20383620.

What is the compound's molecular weight, hydrogen bond donor count, hydrogen bond acceptor count, rotatable bond count, exact mass, monoisotopic mass, topological polar surface area, heavy atom count, formal charge, complexity, isotope atom count, defined atom stereocenter count, undefined atom stereocenter count, defined bond stereocenter count, undefined bond stereocenter count, covalently-bonded unit count, and whether the compound is canonicalized?

The molecular weight is 236.12 g/mol.
The hydrogen bond donor count is 0.
The hydrogen bond acceptor count is 3.
The rotatable bond count is 1.
The exact mass is 236.1696081 g/mol.
The monoisotopic mass is 236.1696081 g/mol.
The topological polar surface area is 36.3Ų.
The heavy atom count is 17.
The formal charge is 0.
The complexity is 293.
The isotope atom count is 0.
The defined atom stereocenter count is 0.
The undefined atom stereocenter count is 0.
The defined bond stereocenter count is 0.
The undefined bond stereocenter count is 0.
The covalently-bonded unit count is 1.
The compound is canonicalized.

Synthetic Use

Upstream Synthesis Route 1

• 857530-80-4
• 74-88-4

• 844891-04-9

Reference: [1] Patent: WO2009/71895, 2009, A1, . Location in patent: Page/Page column 117

Upstream Synthesis Route 2

• 61676-62-8

• 844891-04-9

Reference: [1] Patent: US2007/78133, 2007, A1, . Location in patent: Page/Page column 29-30

Upstream Synthesis Route 3

• 76-09-5
• 847818-62-6

• 844891-04-9

Reference: [1] Journal of Heterocyclic Chemistry, 2004, vol. 41, # 6, p. 931 - 939

Upstream Synthesis Route 4

• 3398-16-1

• 844891-04-9

Reference: [1]Journal of Heterocyclic Chemistry,2004,vol. 41,p. 931 - 939

Upstream Synthesis Route 5

• 61676-62-8

• 844891-04-9

Reference: [1]Patent: US2007/78133,2007,A1 .Location in patent: Page/Page column 29-30