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90012-40-1 molecular structure
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3-(4-methylphenyl)-1-phenyl-1H-pyrazol-5-amine

ChemBase ID: 144772
Molecular Formular: C16H15N3
Molecular Mass: 249.3104
Monoisotopic Mass: 249.1265975
SMILES and InChIs

SMILES:
Cc1ccc(cc1)c1cc(n(n1)c1ccccc1)N
Canonical SMILES:
Cc1ccc(cc1)c1nn(c(c1)N)c1ccccc1
InChI:
InChI=1S/C16H15N3/c1-12-7-9-13(10-8-12)15-11-16(17)19(18-15)14-5-3-2-4-6-14/h2-11H,17H2,1H3
InChIKey:
WMJZITXAXMNGCH-UHFFFAOYSA-N

Cite this record

CBID:144772 http://www.chembase.cn/molecule-144772.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-(4-methylphenyl)-1-phenyl-1H-pyrazol-5-amine
IUPAC Traditional name
5-(4-methylphenyl)-2-phenylpyrazol-3-amine
Synonyms
5-Amino-3-(4-methylphenyl)-1-phenylpyrazole
5-氨基-3-(4-甲基苯基)-1-苯基吡唑
CAS Number
90012-40-1
MDL Number
MFCD03427106
PubChem SID
162238984
24879063
PubChem CID
854142

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
549169 external link Add to cart Please log in.
Data Source Data ID
PubChem 854142 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.8644042  LogD (pH = 7.4) 3.8659072 
Log P 3.8659265  Molar Refractivity 78.1788 cm3
Polarizability 31.388918 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)
Melting Point
173-176 °C(lit.) expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-36 expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305 + P351 + P338 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Purity
97% expand Show data source
Empirical Formula (Hill Notation)
C16H15N3 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 549169 external link
Packaging
1, 5 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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