Praxadine , CAS No.4023-00-1

CAS: 4023-00-1 Cat. No.: P668706 分子式: C₄H₆N₄ 分子量: 110.12 PubChem CID: 2734673

Synonyms

1H-pyrazole-1-carboximidamide | Praxadine | Pyrazole-1-carboxamidine | pyrazole-1-carboximidamide | 1H-Pyrazole-1-carboxamidine | 12L58GX4AS | Praxadine [INN:DCF] | NCGC00165996-01 | UNII-12L58GX4AS | SR-01000945145 | 1-amidinopyrazole | PRAXADINE [INN] |

Storage

Room temperature

Specifications

同義語

1H-pyrazole-1-carboximidamide | Praxadine | Pyrazole-1-carboxamidine | pyrazole-1-carboximidamide | 1H-Pyrazole-1-carboxamidine | 12L58GX4AS | Praxadine [INN:DCF] | NCGC00165996-01 | UNII-12L58GX4AS | SR-01000945145 | 1-amidinopyrazole | PRAXADINE [INN] |

保管条件

Room temperature

製品の性質

ALogP

-0.4

名前と識別子

カノニカル・スマイル

C1=CN(N=C1)C(=N)N

IUPAC Name

pyrazole-1-carboximidamide

InChIKey

UCQFSGCWHRTMGG-UHFFFAOYSA-N

INCHI

1S/C4H6N4/c5-4(6)8-3-1-2-7-8/h1-3H,(H3,5,6)

異性体SMILES

C1=CN(N=C1)C(=N)N

PubChem CID

2734673

分子量

110.12

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 Carboximidamides Azacyclic compounds Organopnictogen compounds Imines Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Heteroaromatic compound - Pyrazole - Azacycle - Carboximidamide - Organic nitrogen compound - Organopnictogen compound - Hydrocarbon derivative - Organonitrogen compound - Imine - Aromatic heteromonocyclic 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

関連ターゲット（人間）

NOS1 Tchem Nitric oxide synthase, brain (1 Activities)

Discover Target: NOS1

Activity Type	Activity Value -log(M)	Mechanism of Action	Activity Reference	Publications (PubMed IDs)

化学的性質と物理的性質

• 分子量: 110.120 g/mol
• XLogP3: -0.400
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 110.059 Da
• Monoisotopic Mass: 110.059 Da
• Topological Polar Surface Area: 67.700 Ų
• Heavy Atom Count: 8
• Formal Charge: 0
• Complexity: 100.000
• 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

よくある質問

How should this product be stored?

Store at room temperature.

What are the CAS number, molecular formula and molecular weight?

The CAS Number is 4023-00-1, the molecular formula is C4H6N4, and the molecular weight is 110.12 g/mol. InChIKey UCQFSGCWHRTMGG-UHFFFAOYSA-N.

What documentation is provided?

Available product documentation, including Certificates of Analysis (COA), Safety Data Sheets (SDS), and specification sheets, is shown in the product document area. Document availability and access follow the current site policy.