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3-(4-FLUOROPHENYL)-1-(4-METHOXYPHENYL)-1H-PYRAZOL-5-AMINE , CAS No.618098-08-1
Basic Description
Synonyms
618098-08-1 | 3-(4-FLUOROPHENYL)-1-(4-METHOXYPHENYL)-1H-PYRAZOL-5-AMINE | 5-(4-fluorophenyl)-2-(4-methoxyphenyl)pyrazol-3-amine | 5-Amino-3-(4-fluorophenyl)-1-(4-methoxyphenyl)-1H-pyrazole | DTXSID60405072 | MFCD04122790 | AKOS012474695
Storage Temp
Room temperature
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
Methoxyanilines Phenoxy compounds Methoxybenzenes Anisoles Fluorobenzenes Alkyl aryl ethers Aryl fluorides Heteroaromatic compounds Azacyclic compounds Primary amines Organofluorides Hydrocarbon derivatives
Molecular Framework
Aromatic heteromonocyclic compounds
Substituents
Phenylpyrazole - Methoxyaniline - Phenoxy compound - Anisole - Phenol ether - Methoxybenzene - Alkyl aryl ether - Fluorobenzene - Halobenzene - Aryl fluoride - Aryl halide - Monocyclic benzene moiety - Benzenoid - Heteroaromatic compound - Ether - Azacycle - Organonitrogen compound - Organofluoride - Organohalogen compound - Hydrocarbon derivative - Organic oxygen compound - Amine - Organic nitrogen compound - Organooxygen compound - Primary 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.
Names and Identifiers
IUPAC Name
5-(4-fluorophenyl)-2-(4-methoxyphenyl)pyrazol-3-amine
INCHI
InChI=1S/C16H14FN3O/c1-21-14-8-6-13(7-9-14)20-16(18)10-15(19-20)11-2-4-12(17)5-3-11/h2-10H,18H2,1H3
InChIKey
QQTPARSTQLBZAJ-UHFFFAOYSA-N
Smiles
COC1=CC=C(C=C1)N2C(=CC(=N2)C3=CC=C(C=C3)F)N
Isomeric SMILES
COC1=CC=C(C=C1)N2C(=CC(=N2)C3=CC=C(C=C3)F)N
PubChem CID
4638289
Molecular Weight
283.308
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
Molecular Weight
283.300 g/mol
XLogP3
3.300
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
4
Rotatable Bond Count
3
Exact Mass
283.112 Da
Monoisotopic Mass
283.112 Da
Topological Polar Surface Area
53.100 Ų
Heavy Atom Count
21
Formal Charge
0
Complexity
327.000
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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