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

• CAS: 879487-10-2
• Catalog Number: ACM879487102
• Category: Boronic Esters
• Molecular Weight: 236.118340 [g/mol]
• Molecular Formula: C₁₂H₂₁BN₂O₂
• Synonyms: 1-Isopropyl-1H-pyrazole-4-boronic acid pinacol ester;1-(1-Methylethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole
• IUPAC Name: 1-propan-2-yl-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)C(C)C
• InChI Key: OGYYMVGDKVJYSU-UHFFFAOYSA-N
• Exact Mass: 236.17000
• H-Bond Acceptor: 3
• H-Bond Donor: 0

Custom Q&A

What is the PubChem CID of 1-Isopropyl-1H-pyrazole-4-boronic acid pinacol ester?

PubChem CID: 46738021

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

Molecular Formula: C12H21BN2O2

What are the synonyms for 1-Isopropyl-1H-pyrazole-4-boronic acid pinacol ester?

Synonyms: 879487-10-2, 1-Isopropyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole, 1-isopropylpyrazole-4-boronic acid pinacol ester, 1-propan-2-yl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole

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

Molecular Weight: 236.12 g/mol

When was 1-Isopropyl-1H-pyrazole-4-boronic acid pinacol ester created?

Create: 2010-07-26

When was 1-Isopropyl-1H-pyrazole-4-boronic acid pinacol ester last modified?

Modify: 2023-12-02

What is the IUPAC Name of 1-Isopropyl-1H-pyrazole-4-boronic acid pinacol ester?

IUPAC Name: 1-propan-2-yl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole

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

InChI: InChI=1S/C12H21BN2O2/c1-9(2)15-8-10(7-14-15)13-16-11(3,4)12(5,6)17-13/h7-9H,1-6H3

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

InChIKey: OGYYMVGDKVJYSU-UHFFFAOYSA-N

What are the computed properties of 1-Isopropyl-1H-pyrazole-4-boronic acid pinacol ester?

Molecular Weight: 236.12 g/mol
Hydrogen Bond Donor Count: 0
Hydrogen Bond Acceptor Count: 3
Rotatable Bond Count: 2
Exact Mass: 236.1696081 g/mol
Monoisotopic Mass: 236.1696081 g/mol
Topological Polar Surface Area: 36.3Ų
Heavy Atom Count: 17
Formal Charge: 0
Complexity: 278
Isotope Atom Count: 0
Defined Atom Stereocenter Count: 0
Undefined Atom Stereocenter Count: 0
Defined Bond Stereocenter Count: 0
Undefined Bond Stereocenter Count: 0
Covalently-Bonded Unit Count: 1
Compound Is Canonicalized: Yes

Synthetic Use

Upstream Synthesis Route 1

• 75-30-9
• 269410-08-4

• 879487-10-2

Reference: [1] Journal of Medicinal Chemistry, 2011, vol. 54, # 18, p. 6342 - 6363

Upstream Synthesis Route 2

• 313735-62-5
• 73183-34-3

• 879487-10-2

Reference: [1] Patent: WO2013/53983, 2013, A1, . Location in patent: Page/Page column 35; 36

Upstream Synthesis Route 3

• 269410-08-4
• 75-26-3

• 879487-10-2

Reference: [1] Journal of Medicinal Chemistry, 2016, vol. 59, # 4, p. 1370 - 1387
[2] Journal of Medicinal Chemistry, 2014, vol. 57, # 10, p. 4196 - 4212
[3] Patent: WO2010/75270, 2010, A1, . Location in patent: Page/Page column 160-161
[4] Patent: WO2014/111871, 2014, A1, . Location in patent: Page/Page column 163; 164

Upstream Synthesis Route 4

• 75-30-9
• 269410-08-4

• 879487-10-2

Reference: [1]Journal of Medicinal Chemistry,2011,vol. 54,p. 6342 - 6363

Upstream Synthesis Route 5

• 269410-08-4
• 75-26-3

• 879487-10-2

Reference: [1]Journal of Medicinal Chemistry,2016,vol. 59,p. 1370 - 1387
[2]Journal of Medicinal Chemistry,2014,vol. 57,p. 4196 - 4212
[3]Patent: WO2010/75270,2010,A1 .Location in patent: Page/Page column 160-161
[4]Patent: WO2014/111871,2014,A1 .Location in patent: Page/Page column 163; 164