4-(3,5-Dimethylpyrazol-1-yl)phenylboronic acid, pinacol ester - ≥95% , CAS No.937796-06-0

CAS: 937796-06-0 Cat. No.: D188425 Molecular Weight: 298.2

GRADE & PURITY ≥95%

Synonyms

4-(3,5-Dimethylpyrazol-1-yl)phenylboronic acid pinacol ester | EN300-131684 | 3,5-dimethyl-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrazole | MFCD09879979 | 3,5,-Dimethyl-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-pyrazo

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

4-(3, 5-Dimethylpyrazol-1-yl)phenylboronic acid pinacol ester | EN300-131684 | 3, 5-dimethyl-1-[4-(4, 4, 5, 5-tetramethyl-1, 3, 2-dioxaborolan-2-yl)phenyl]pyrazole | MFCD09879979 | 3, 5, -Dimethyl-1-[4-(4, 4, 5, 5-tetramethyl-1, 3, 2-dioxaborolan-2-yl)phenyl]-1H-pyrazo

Specifications & Purity

≥95%

Storage

Room temperature

Shipped In

Normal

Purity

≥95%

Names and Identifiers

• Canonical Smiles: B1(OC(C(O1)(C)C)(C)C)C2=CC=C(C=C2)N3C(=CC(=N3)C)C
• IUPAC Name: 3,5-dimethyl-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrazole
• InChIKey: SERWCEBXGSSDRB-UHFFFAOYSA-N
• INCHI: 1S/C17H23BN2O2/c1-12-11-13(2)20(19-12)15-9-7-14(8-10-15)18-21-16(3,4)17(5,6)22-18/h7-11H,1-6H3
• Isomeric SMILES: B1(OC(C(O1)(C)C)(C)C)C2=CC=C(C=C2)N3C(=CC(=N3)C)C
• Molecular Weight: 298.2
• Reaxy-Rn: 29345804
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=29345804&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Azoles
      • Subclass Pyrazoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Azoles
• Subclass: Pyrazoles
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylpyrazoles
• Alternative Parents: Benzene and substituted derivatives Heteroaromatic compounds Dioxaborolanes Boronic acid esters Oxacyclic compounds Organic metalloid salts Azacyclic compounds Organooxygen compounds Organonitrogen compounds Organometalloid compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Phenylpyrazole - Monocyclic benzene moiety - Benzenoid - Boronic acid ester - 1,3,2-dioxaborolane - Heteroaromatic compound - Boronic acid derivative - Organic metalloid salt - Azacycle - Oxacycle - Hydrocarbon derivative - Organic oxygen compound - Organooxygen compound - Organonitrogen compound - Organic metalloid moeity - Organic nitrogen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as phenylpyrazoles. These are compounds containing a phenylpyrazole skeleton, which consists of a pyrazole bound to a phenyl group.
• External Descriptors: Not available

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Chemical and Physical Properties

• Molecular Weight: 298.200 g/mol
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 298.185 Da
• Monoisotopic Mass: 298.185 Da
• Topological Polar Surface Area: 36.300 Ų
• Heavy Atom Count: 22
• Formal Charge: 0
• Complexity: 391.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1

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