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5334-43-0 molecular structure
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5-amino-1-phenyl-1H-pyrazole-4-carbonitrile

ChemBase ID: 83447
Molecular Formular: C10H8N4
Molecular Mass: 184.19732
Monoisotopic Mass: 184.07489628
SMILES and InChIs

SMILES:
n1cc(c(n1c1ccccc1)N)C#N
Canonical SMILES:
N#Cc1cnn(c1N)c1ccccc1
InChI:
InChI=1S/C10H8N4/c11-6-8-7-13-14(10(8)12)9-4-2-1-3-5-9/h1-5,7H,12H2
InChIKey:
MAKQREKUUHPPIS-UHFFFAOYSA-N

Cite this record

CBID:83447 http://www.chembase.cn/molecule-83447.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-amino-1-phenyl-1H-pyrazole-4-carbonitrile
IUPAC Traditional name
5-amino-1-phenylpyrazole-4-carbonitrile
Synonyms
5-Amino-4-cyano-1-phenyl-1H-pyrazole
5-Amino-1-phenyl-1H-pyrazole-4-carbonitrile
5-Amino-4-cyano-1-phenylpyrazole
5-Amino-1-phenylpyrazolo-4-carbonitrile
5-Amino-1-phenyl-1H-pyrazole-4-carbonitrile
5-Amino-1-phenylpyrazole-4-carbonitrile
5-氨基-1-苯基吡唑-4-甲腈
5-氨基-1-苯基吡唑-4-腈
CAS Number
5334-43-0
EC Number
226-253-9
MDL Number
MFCD00020730
Beilstein Number
161503
PubChem SID
162070565
24864293
PubChem CID
79256

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.1753792  LogD (pH = 7.4) 1.1755238 
Log P 1.1755255  Molar Refractivity 54.095 cm3
Polarizability 20.376434 Å3 Polar Surface Area 67.63 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Dichloromethane expand Show data source
Apperance
Off-White Powder expand Show data source
Melting Point
132-137 °C(lit.) expand Show data source
137-139°C expand Show data source
137-139°C expand Show data source
ca 138°C dec. expand Show data source
Hydrophobicity(logP)
1.358 expand Show data source
Storage Warning
Irritant expand Show data source
European Hazard Symbols
X expand Show data source
Harmful Harmful (Xn) expand Show data source
UN Number
UN3439 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
Hazard Class
6.1 expand Show data source
Packing Group
III expand Show data source
Risk Statements
20/21/22-36/37/38 expand Show data source
Safety Statements
26-36 expand Show data source
9-26-36/37 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS06 expand Show data source
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H302-H312-H315-H319-H332-H335 expand Show data source
H331-H302-H312-H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P280-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
95% expand Show data source
95+% expand Show data source
96% expand Show data source
98% expand Show data source
Certificate of Analysis
Download expand Show data source
Empirical Formula (Hill Notation)
C10H8N4 expand Show data source

DETAILS

DETAILS

Apollo Scientific Apollo Scientific Sigma Aldrich Sigma Aldrich TRC TRC
Apollo Scientific Ltd - OR2625T external link
Chemiluminescent with antifilarial activity & affinity for the adenosine receptor.
Sigma Aldrich - 389595 external link
Packaging
1, 5 g in glass bottle
Toronto Research Chemicals - A626250 external link
Shown to have chemiluminescence activity, antifilarial activity and to possess adenosine receptor affinity.

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Dooley, M.J., et al.: Aust. J. Chem., 42, 747 (1989)
  • • Chauhan, P.M.S., et al.: Indian J. of Chemistry, 32B, 858 (1989)
  • • Tominaga, Y., et al.: Tetrahedron Letters, 36, 47, 8641 (1995)
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PATENTS

PATENTS

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INTERNET

INTERNET

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