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618092-86-7 molecular structure
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3-(4-fluorophenyl)-1-(4-methylphenyl)-1H-pyrazol-5-amine

ChemBase ID: 97258
Molecular Formular: C16H14FN3
Molecular Mass: 267.3008632
Monoisotopic Mass: 267.11717568
SMILES and InChIs

SMILES:
n1c(c2ccc(cc2)F)cc(n1c1ccc(cc1)C)N
Canonical SMILES:
Cc1ccc(cc1)n1nc(cc1N)c1ccc(cc1)F
InChI:
InChI=1S/C16H14FN3/c1-11-2-8-14(9-3-11)20-16(18)10-15(19-20)12-4-6-13(17)7-5-12/h2-10H,18H2,1H3
InChIKey:
SLIGAEUOSDJXEQ-UHFFFAOYSA-N

Cite this record

CBID:97258 http://www.chembase.cn/molecule-97258.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-(4-fluorophenyl)-1-(4-methylphenyl)-1H-pyrazol-5-amine
IUPAC Traditional name
5-(4-fluorophenyl)-2-(4-methylphenyl)pyrazol-3-amine
Synonyms
5-Amino-3-(4-fluorophenyl)-N-(4-methylbenzene)-1H-pyrazole
3-(4-fluorophenyl)-1-(4-methylphenyl)-1H-pyrazol-5-amine
CAS Number
618092-86-7
MDL Number
MFCD04122782
PubChem SID
162083869
PubChem CID
4171410

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 4171410 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 4.0071316  LogD (pH = 7.4) 4.0086093 
Log P 4.0086284  Molar Refractivity 78.3952 cm3
Polarizability 30.925943 Å3 Polar Surface Area 43.84 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Hydrophobicity(logP)
4.16 expand Show data source
Storage Warning
Corrosive expand Show data source
Purity
95% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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