Home > Compound List > Compound details
95834-35-8 molecular structure
click picture or here to close

1-phenyl-5-(1H-pyrrol-1-yl)-1H-pyrazole-4-carbonitrile

ChemBase ID: 78774
Molecular Formular: C14H10N4
Molecular Mass: 234.256
Monoisotopic Mass: 234.09054634
SMILES and InChIs

SMILES:
n1(c2ccccc2)ncc(c1n1cccc1)C#N
Canonical SMILES:
N#Cc1cnn(c1n1cccc1)c1ccccc1
InChI:
InChI=1S/C14H10N4/c15-10-12-11-16-18(13-6-2-1-3-7-13)14(12)17-8-4-5-9-17/h1-9,11H
InChIKey:
CLPBUILTGSQXDN-UHFFFAOYSA-N

Cite this record

CBID:78774 http://www.chembase.cn/molecule-78774.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-phenyl-5-(1H-pyrrol-1-yl)-1H-pyrazole-4-carbonitrile
IUPAC Traditional name
1-phenyl-5-(pyrrol-1-yl)pyrazole-4-carbonitrile
Synonyms
1-(4-Cyano-1-phenyl-1H-pyrazol-5-yl)-1H-pyrrole
4-Cyano-1-phenyl-5-(1H-pyrrol-1-yl)-1H-pyrazole
1-Phenyl-5-(1H-pyrrol-1-yl)-1H-pyrazole-4-carbonitrile
CAS Number
95834-35-8
MDL Number
MFCD00052245
PubChem SID
162043537
PubChem CID
2774255

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Apollo Scientific
OR21181 external link Add to cart Please log in.
Data Source Data ID
PubChem 2774255 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.2750177  LogD (pH = 7.4) 2.275099 
Log P 2.2751  Molar Refractivity 79.147 cm3
Polarizability 26.559149 Å3 Polar Surface Area 46.54 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Bioassay(PubChem)
Melting Point
81-83°C expand Show data source
Storage Warning
Toxic/Harmful/Irritant expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
    No data available
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle