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77746-54-4 molecular structure
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1-(4-methylphenyl)-3-phenyl-1H-pyrazol-5-amine

ChemBase ID: 279793
Molecular Formular: C16H15N3
Molecular Mass: 249.3104
Monoisotopic Mass: 249.1265975
SMILES and InChIs

SMILES:
n1n(c(cc1c1ccccc1)N)c1ccc(cc1)C
Canonical SMILES:
Cc1ccc(cc1)n1nc(cc1N)c1ccccc1
InChI:
InChI=1S/C16H15N3/c1-12-7-9-14(10-8-12)19-16(17)11-15(18-19)13-5-3-2-4-6-13/h2-11H,17H2,1H3
InChIKey:
BTKYVBPZOCRERJ-UHFFFAOYSA-N

Cite this record

CBID:279793 http://www.chembase.cn/molecule-279793.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-(4-methylphenyl)-3-phenyl-1H-pyrazol-5-amine
IUPAC Traditional name
2-(4-methylphenyl)-5-phenylpyrazol-3-amine
Synonyms
1-(4-methylphenyl)-3-phenyl-1H-pyrazol-5-amine
CAS Number
77746-54-4
MDL Number
MFCD00589678
PubChem SID
164335703
PubChem CID
5191657

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Enamine
EN300-86791 external link Add to cart Please log in.
Data Source Data ID
PubChem 5191657 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.864524  LogD (pH = 7.4) 3.8659089 
Log P 3.8659265  Molar Refractivity 78.1788 cm3
Polarizability 31.388416 Å3 Polar Surface Area 43.84 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Hydrophobicity(logP)
4.009 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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