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

• CAS: 761446-44-0
• Catalog Number: ACM761446440
• Category: Other
• Molecular Weight: 208.07g/mol
• Molecular Formula: C10H17BN2O2
• Synonyms: 1-METHYL-4-1H-PYRAZOLEBORONIC ACID, PINACOL ESTER;1-METHYL-4-(4,4,5,5-TETRAMETHYL-1,3,2-DIOXABOROLAN-1H-PYRAZOLE;1-METHYL-4-(4,4,5,5-TETRAMETHYL-1,3,2-DIOXABOROLAN-2-YL)-1H-PYRAZOLE;1-METHYL-1H-PYRAZOLE-4-BORONIC ACID PINACOL ESTER;1-METHYLPYRAZOLE-4-BORO
• IUPAC Name: 1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
• SMILES: B1(OC(C(O1)(C)C)(C)C)C2=CN(N=C2)C
• InChI: InChI=1S/C10H17BN2O2/c1-9(2)10(3,4)15-11(14-9)8-6-12-13(5)7-8/h6-7H,1-5H3
• InChI Key: UCNGGGYMLHAMJG-UHFFFAOYSA-N
• Complexity: 242
• Covalently-Bonded Unit Count: 1
• Exact Mass: 208.138308g/mol
• Formal Charge: 0
• H-Bond Acceptor: 3
• H-Bond Donor: 0
• Heavy Atom Count: 15
• Monoisotopic Mass: 208.138308g/mol
• Rotatable Bond Count: 1

Custom Q&A

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

The molecular formula is C10H17BN2O2.

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

The molecular weight is 208.07 g/mol.

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

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

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

The InChI is InChI=1S/C10H17BN2O2/c1-9(2)10(3,4)15-11(14-9)8-6-12-13(5)7-8/h6-7H,1-5H3.

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

The InChIKey is UCNGGGYMLHAMJG-UHFFFAOYSA-N.

What is the canonical SMILES of 1-Methyl-1H-pyrazole-4-boronic acid pinacol ester?

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

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

The CAS number is 761446-44-0.

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

The hydrogen bond donor count is 0.

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

The hydrogen bond acceptor count is 3.

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

Yes, 1-Methyl-1H-pyrazole-4-boronic acid pinacol ester is canonicalized.

Synthetic Use

Upstream Synthesis Route 1

• 269410-08-4
• 74-88-4

• 761446-44-0

Reference: [1] Patent: WO2018/93569, 2018, A1, . Location in patent: Page/Page column 189

Upstream Synthesis Route 2

• 15803-02-8
• 73183-34-3

• 761446-44-0

Reference: [1] Patent: WO2014/141187, 2014, A1, . Location in patent: Page/Page column 163

Downstream Synthesis Route 1

• 761446-44-0

• 78242-20-3

Reference: [1] Tetrahedron Letters, 2017, vol. 58, # 49, p. 4587 - 4590
[2] Patent: WO2016/11930, 2016, A1, . Location in patent: Page/Page column 138
[3] Journal of Medicinal Chemistry, 2016, vol. 59, # 4, p. 1370 - 1387

Downstream Synthesis Route 2

• 1013-83-8
• 761446-44-0

• 917909-70-7

Reference: [1]Patent: WO2006/135978,2006,A1 .Location in patent: Page/Page column 26

Downstream Synthesis Route 3

• 141-30-0
• 761446-44-0

• 943541-20-6

Reference: [1]Patent: WO2008/51808,2008,A2 .Location in patent: Page/Page column 96

* For details of the synthesis route, please refer to the original source to ensure accuracy.