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5356-71-8 molecular structure
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1,3-diphenyl-1H-pyrazol-5-amine

ChemBase ID: 35090
Molecular Formular: C15H13N3
Molecular Mass: 235.28382
Monoisotopic Mass: 235.11094743
SMILES and InChIs

SMILES:
n1n(c(cc1c1ccccc1)N)c1ccccc1
Canonical SMILES:
Nc1cc(nn1c1ccccc1)c1ccccc1
InChI:
InChI=1S/C15H13N3/c16-15-11-14(12-7-3-1-4-8-12)17-18(15)13-9-5-2-6-10-13/h1-11H,16H2
InChIKey:
SXOFMEWDEKEVJU-UHFFFAOYSA-N

Cite this record

CBID:35090 http://www.chembase.cn/molecule-35090.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1,3-diphenyl-1H-pyrazol-5-amine
IUPAC Traditional name
2,5-diphenylpyrazol-3-amine
Synonyms
1,3-Diphenyl-1H-pyrazol-5-amine
1,3-Diphenyl-1H-pyrazol-5-amine
5-Amino-1,3-diphenyl-1H-pyrazole
5-Amino-1,3-diphenyl-1H-pyrazole
5-氨基-1,3-二苯基哌唑
5-氨基-1,3-二苯基吡唑
CAS Number
5356-71-8
MDL Number
MFCD00084878
PubChem SID
160998397
PubChem CID
199969

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.3511026  LogD (pH = 7.4) 3.3524873 
Log P 3.352505  Molar Refractivity 73.1376 cm3
Polarizability 29.626848 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
128-132 °C expand Show data source
129-132°C expand Show data source
129-132°C expand Show data source
Storage Warning
IRRITANT expand Show data source
Irritant expand Show data source
RTECS
UQ5580000 expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
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 expand Show data source
26-37 expand Show data source
TSCA Listed
false expand Show data source
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
P261-P305+P351+P338-P302+P352-P321-P405-P501A expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Purity
97% expand Show data source
98% expand Show data source
Empirical Formula (Hill Notation)
C15H13N3 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 700118 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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