1-Benzyl-3-(tert-butyl)-1h-pyrazole-5-carboxylic acid - ≥96% , CAS No.100957-85-5

CAS: 100957-85-5 Cat. No.: B178723 Molecular Weight: 258.3

GRADE & PURITY ≥96%

Synonyms

1-Benzyl-3-(tert-butyl)-1H-pyrazole-5-carboxylic acid, AldrichCPR | MFCD02090479 | HMS566M01 | 1H-Pyrazole-5-carboxylic acid, 3-(1,1-dimethylethyl)-1-(phenylmethyl)- | FT-0607393 | SCHEMBL3069753 | 1-benzyl-3-tert-butyl-1H-pyrazole-5-carboxylic acid | HY-

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

1-Benzyl-3-(tert-butyl)-1H-pyrazole-5-carboxylic acid, AldrichCPR | MFCD02090479 | HMS566M01 | 1H-Pyrazole-5-carboxylic acid, 3-(1, 1-dimethylethyl)-1-(phenylmethyl)- | FT-0607393 | SCHEMBL3069753 | 1-benzyl-3-tert-butyl-1H-pyrazole-5-carboxylic acid | HY-

Specifications & Purity

≥96%

Storage

Room temperature

Shipped In

Normal

Action Type

INHIBITOR

Purity

≥96%

Names and Identifiers

• Canonical Smiles: CC(C)(C)C1=NN(C(=C1)C(=O)O)CC2=CC=CC=C2
• IUPAC Name: 2-benzyl-5-tert-butylpyrazole-3-carboxylic acid
• InChIKey: IJXYLILRNVOJNF-UHFFFAOYSA-N
• INCHI: 1S/C15H18N2O2/c1-15(2,3)13-9-12(14(18)19)17(16-13)10-11-7-5-4-6-8-11/h4-9H,10H2,1-3H3,(H,18,19)
• Isomeric SMILES: CC(C)(C)C1=NN(C(=C1)C(=O)O)CC2=CC=CC=C2
• Molecular Weight: 258.3
• Reaxy-Rn: 539455
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=539455&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: Pyrazole carboxylic acids and derivatives
• Alternative Parents: Benzene and substituted derivatives Heteroaromatic compounds Monocarboxylic acids and derivatives Carboxylic acids Azacyclic compounds Organopnictogen compounds Organooxygen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Pyrazole-5-carboxylic acid or derivatives - Pyrazole-3-carboxylic acid or derivatives - Monocyclic benzene moiety - Benzenoid - Heteroaromatic compound - Carboxylic acid derivative - Carboxylic acid - Monocarboxylic acid or derivatives - Azacycle - Organic oxygen compound - Organooxygen compound - Organonitrogen compound - Organopnictogen compound - Organic oxide - Organic nitrogen compound - Hydrocarbon derivative - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as pyrazole carboxylic acids and derivatives. These are heterocyclic compounds containing a pyrazole ring in which a hydrogen atom is replaced by a carboxylic acid 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

Mechanisms of Action

Chemical and Physical Properties

• Molecular Weight: 258.320 g/mol
• XLogP3: 3.400
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 4
• Exact Mass: 258.137 Da
• Monoisotopic Mass: 258.137 Da
• Topological Polar Surface Area: 55.100 Ų
• Heavy Atom Count: 19
• Formal Charge: 0
• Complexity: 319.000
• 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