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1125409-65-5 molecular structure
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1-benzyl-1H-indazole-5-carbonitrile

ChemBase ID: 288733
Molecular Formular: C15H11N3
Molecular Mass: 233.26794
Monoisotopic Mass: 233.09529737
SMILES and InChIs

SMILES:
N#Cc1cc2c(n(Cc3ccccc3)nc2)cc1
Canonical SMILES:
N#Cc1ccc2c(c1)cnn2Cc1ccccc1
InChI:
InChI=1S/C15H11N3/c16-9-13-6-7-15-14(8-13)10-17-18(15)11-12-4-2-1-3-5-12/h1-8,10H,11H2
InChIKey:
KPUOASXDQNSWLF-UHFFFAOYSA-N

Cite this record

CBID:288733 http://www.chembase.cn/molecule-288733.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-benzyl-1H-indazole-5-carbonitrile
IUPAC Traditional name
1-benzylindazole-5-carbonitrile
Synonyms
1-Benzyl-1H-indazole-5-carbonitrile
CAS Number
1125409-65-5
PubChem SID
180674264
PubChem CID
12183915

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Bide Pharmatech
BD211905 Please log in.
Data Source Data ID
PubChem 12183915 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.0005443  LogD (pH = 7.4) 3.000553 
Log P 3.0005531  Molar Refractivity 81.6233 cm3
Polarizability 27.888783 Å3 Polar Surface Area 41.61 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
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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