3-(3,5-Dimethyl-1H-pyrazol-1-yl)-3-oxopropanenitrile - ≥98% , CAS No.36140-83-7

CAS: 36140-83-7 Cat. No.: D588872 Molecular Weight: 163.18 EC Number: 677-786-2

GRADE & PURITY ≥98%

Synonyms

1-Cyanoacetyl-3,5-dimethyl-1H-pyrazole,97% | 3-(3,5-dimethylpyrazol-1-yl)-3-oxopropanenitrile | 3-(3,5-dimethylpyrazol-1-yl)-3-oxo-propanenitrile | Cambridge id 5140887 | SY167690 | 3-(3,5-Dimethyl-1H-pyrazol-1-yl)-3-oxopropanenitrile | 3-(3,5-Dimethyl-1H

Storage

Store at 2-8°C,Argon charged,Desiccated

Shipped In

Wet ice

Overview

Application：

1-Cyanoacetyl-3,5-dimethyl-1H-pyrazole is used in pharma industry.

Specifications

Synonyms

1-Cyanoacetyl-3, 5-dimethyl-1H-pyrazole, 97% | 3-(3, 5-dimethylpyrazol-1-yl)-3-oxopropanenitrile | 3-(3, 5-dimethylpyrazol-1-yl)-3-oxo-propanenitrile | Cambridge id 5140887 | SY167690 | 3-(3, 5-Dimethyl-1H-pyrazol-1-yl)-3-oxopropanenitrile | 3-(3, 5-Dimethyl-1H

Specifications & Purity

≥98%

Storage

Store at 2-8°C, Argon charged, Desiccated

Shipped In

Wet ice

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥98%

Names and Identifiers

• Canonical Smiles: CC1=CC(=NN1C(=O)CC#N)C
• IUPAC Name: 3-(3,5-dimethylpyrazol-1-yl)-3-oxopropanenitrile
• InChIKey: DDWZYWSLHBDVGR-UHFFFAOYSA-N
• INCHI: 1S/C8H9N3O/c1-6-5-7(2)11(10-6)8(12)3-4-9/h5H,3H2,1-2H3
• Isomeric SMILES: CC1=CC(=NN1C(=O)CC#N)C
• Alternate CAS: 36140-83-7
• NSC Number: 95424
• Molecular Weight: 163.18
• Reaxy-Rn: 6286
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=6286&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: Pyrazoles
• Alternative Parents: Heteroaromatic compounds Nitriles Azacyclic compounds Organopnictogen compounds Organooxygen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Heteroaromatic compound - Pyrazole - Azacycle - Nitrile - Carbonitrile - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as pyrazoles. These are compounds containing a pyrazole ring, which is a five-member aromatic ring with two nitrogen atoms (at positions 1 and 2) and three carbon atoms.
• 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

• Sensitivity: moisture & air sensitive
• Melt Point(°C): 118-122℃
• Molecular Weight: 163.180 g/mol
• XLogP3: 0.800
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 163.075 Da
• Monoisotopic Mass: 163.075 Da
• Topological Polar Surface Area: 58.700 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 230.000
• 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