1-(3-Methylbutyl)-1H-pyrazole-4-boronic acid, pinacol ester

• CAS: 777063-41-9
• Catalog Number: ACM777063419
• Category: Boronic Esters
• Molecular Weight: 264.17
• Molecular Formula: C₁₄H₂₅BN₂O₂
• Synonyms: BM253, 1-(3-Methylbutyl)-1H-pyrazole-4-boronic acid pinacol ester, 777063-41-9
• IUPAC Name: 1-(3-methylbutyl)-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)CCC(C)C
• InChI Key: YFNOUGJZNHTYAD-UHFFFAOYSA-N
• Boiling Point: 362.8ºC at 760 mmHg
• Flash Point: 173.2ºC
• Density: 1.01g/cm³
• Exact Mass: 264.20100
• H-Bond Acceptor: 4
• H-Bond Donor: 0

Custom Q&A

What is the molecular formula of 1-(3-Methylbutyl)-1H-pyrazole-4-boronic acid, pinacol ester?

The molecular formula is C14H25BN2O2.

What is the molecular weight of 1-(3-Methylbutyl)-1H-pyrazole-4-boronic acid, pinacol ester?

The molecular weight is 264.17 g/mol.

What is the IUPAC name of 1-(3-Methylbutyl)-1H-pyrazole-4-boronic acid, pinacol ester?

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

What is the InChI of 1-(3-Methylbutyl)-1H-pyrazole-4-boronic acid, pinacol ester?

The InChI is InChI=1S/C14H25BN2O2/c1-11(2)7-8-17-10-12(9-16-17)15-18-13(3,4)14(5,6)19-15/h9-11H,7-8H2,1-6H3.

What is the InChIKey of 1-(3-Methylbutyl)-1H-pyrazole-4-boronic acid, pinacol ester?

The InChIKey is YFNOUGJZNHTYAD-UHFFFAOYSA-N.

What is the canonical SMILES of 1-(3-Methylbutyl)-1H-pyrazole-4-boronic acid, pinacol ester?

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

What is the CAS number of 1-(3-Methylbutyl)-1H-pyrazole-4-boronic acid, pinacol ester?

The CAS number is 777063-41-9.

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

The EC number is 675-019-6.

What is the DSSTox Substance ID of 1-(3-Methylbutyl)-1H-pyrazole-4-boronic acid, pinacol ester?

The DSSTox Substance ID is DTXSID90374929.

Is 1-(3-Methylbutyl)-1H-pyrazole-4-boronic acid, pinacol ester a canonicalized compound?

Yes, it is a canonicalized compound.

Synthetic Use

Upstream Synthesis Route 1

• 847818-48-8

• 777063-41-9

Reference: [1]Ivachtchenko, Alexandre V.; Kravchenko, Dmitry V.; Zheludeva, Valentina I.; Pershin, Dmitry G.
[Journal of Heterocyclic Chemistry, 2004, vol. 41, # 6, p. 931 - 939]