Mls002707355 , CAS No.56112-89-1

CAS: 56112-89-1 Cat. No.: M1341519 分子式: C₉H₁₂N₄ 分子量: 176.22 EC番号: 654-201-9 PubChem CID: 276384

Storage

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Specifications

保管条件

Room temperature

入荷

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名前と識別子

• カノニカル・スマイル: C1CC2=C(N(N=C2C1)CCC#N)N
• IUPAC Name: 3-(3-amino-5,6-dihydro-4H-cyclopenta[c]pyrazol-2-yl)propanenitrile
• InChIKey: XGKBJTZXDKBXEU-UHFFFAOYSA-N
• INCHI: 1S/C9H12N4/c10-5-2-6-13-9(11)7-3-1-4-8(7)12-13/h1-4,6,11H2
• 異性体SMILES: C1CC2=C(N(N=C2C1)CCC#N)N
• PubChem CID: 276384
• 分子量: 176.22

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• 分類: Azoles
• Subclass: Pyrazoles
• Intermediate Tree Nodes: Not available
• Direct Parent: Pyrazoles
• Alternative Parents: Heteroaromatic compounds Nitriles Azacyclic compounds Primary amines Organopnictogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Heteroaromatic compound - Pyrazole - Azacycle - Nitrile - Carbonitrile - Organic nitrogen compound - Organopnictogen compound - Hydrocarbon derivative - Primary amine - Organonitrogen compound - Amine - Aromatic heteropolycyclic compound
• 説明: 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

化学的性質と物理的性質

• 分子量: 176.220 g/mol
• XLogP3: 0.200
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 176.106 Da
• Monoisotopic Mass: 176.106 Da
• Topological Polar Surface Area: 67.600 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 231.000
• 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