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5-Amino-1-phenylpyrazole - >98.0%, high purity , CAS No.826-85-7
Basic Description
Synonyms
DTXSID80231911 | NSC75786 | NSC-75786 | BRN 0123558 | DS-13652 | Oprea1_726805 | BCP27118 | EINECS 212-563-1 | FT-0619966 | AC-27835 | 5-Amino-1-phenylpyrazole | 5-amino-1-phenyl-pyrazole | HMS2884P13 | Pyrazole, 5-amino-1-phenyl- | SCHEMBL433371 | AKOS00
Specifications & Purity
≥98%
Storage Temp
Argon charged
Shipped In
Normal
Taxonomic Classification
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 Azacyclic compounds Primary amines Organopnictogen compounds Hydrocarbon derivatives
Molecular Framework
Aromatic heteromonocyclic compounds
Substituents
Phenylpyrazole - Benzenoid - Monocyclic benzene moiety - Heteroaromatic compound - Azacycle - Organic nitrogen compound - Organopnictogen compound - Hydrocarbon derivative - Primary amine - Organonitrogen compound - Amine - 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.
Associated Targets(Human)
Associated Targets(non-human)
Mechanisms of Action
Mechanism of Action
Action Type
target ID
Target Name
Target Type
Target Organism
Binding Site Name
References
Names and Identifiers
Pubchem Sid
488184451
Pubchem Sid Url
https://pubchem.ncbi.nlm.nih.gov/substance/488184451
IUPAC Name
2-phenylpyrazol-3-amine
INCHI
InChI=1S/C9H9N3/c10-9-6-7-11-12(9)8-4-2-1-3-5-8/h1-7H,10H2
InChIKey
ZVNYYNAAEVZNDW-UHFFFAOYSA-N
Smiles
C1=CC=C(C=C1)N2C(=CC=N2)N
Isomeric SMILES
C1=CC=C(C=C1)N2C(=CC=N2)N
RTECS
UQ6108000
Molecular Weight
159.19
Reaxy-Rn
123558
Reaxys-RN_link_address
https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=123558&ln=
Certificates(CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
Sensitivity
Air Sensitive
Melt Point(°C)
44 °C
Molecular Weight
159.190 g/mol
XLogP3
1.500
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
2
Rotatable Bond Count
1
Exact Mass
159.08 Da
Monoisotopic Mass
159.08 Da
Topological Polar Surface Area
43.800 Ų
Heavy Atom Count
12
Formal Charge
0
Complexity
143.000
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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