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6488-88-6 molecular structure
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2-(1H-pyrazol-1-yl)-1H-1,3-benzodiazole

ChemBase ID: 61921
Molecular Formular: C10H8N4
Molecular Mass: 184.19732
Monoisotopic Mass: 184.07489628
SMILES and InChIs

SMILES:
c1(nc2c([nH]1)cccc2)n1nccc1
Canonical SMILES:
c1ccc2c(c1)[nH]c(n2)n1cccn1
InChI:
InChI=1S/C10H8N4/c1-2-5-9-8(4-1)12-10(13-9)14-7-3-6-11-14/h1-7H,(H,12,13)
InChIKey:
QMKRHMVAGXMKAA-UHFFFAOYSA-N

Cite this record

CBID:61921 http://www.chembase.cn/molecule-61921.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(1H-pyrazol-1-yl)-1H-1,3-benzodiazole
IUPAC Traditional name
2-(pyrazol-1-yl)-1H-1,3-benzodiazole
Synonyms
2-(1H-Pyrazol-1-yl)-1H-1,3-benzodiazole
CAS Number
6488-88-6
MDL Number
MFCD18807525
PubChem SID
162027660
PubChem CID
639420

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 639420 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 13.364093  H Acceptors
H Donor LogD (pH = 5.5) 1.9630258 
LogD (pH = 7.4) 2.0286617  Log P 2.0295725 
Molar Refractivity 52.8035 cm3 Polarizability 21.059576 Å3
Polar Surface Area 46.5 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
226 (lit) °C expand Show data source
226°C expand Show data source
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
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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