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149739-38-8 molecular structure
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4-bromo-5-(3-chlorophenyl)-1H-pyrazole

ChemBase ID: 796438
Molecular Formular: C9H6BrClN2
Molecular Mass: 257.51434
Monoisotopic Mass: 255.94028788
SMILES and InChIs

SMILES:
[nH]1ncc(c1c1cc(ccc1)Cl)Br
Canonical SMILES:
Clc1cccc(c1)c1[nH]ncc1Br
InChI:
InChI=1S/C9H6BrClN2/c10-8-5-12-13-9(8)6-2-1-3-7(11)4-6/h1-5H,(H,12,13)
InChIKey:
VTGWOARMLBWLLG-UHFFFAOYSA-N

Cite this record

CBID:796438 http://www.chembase.cn/molecule-796438.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-bromo-5-(3-chlorophenyl)-1H-pyrazole
IUPAC Traditional name
4-bromo-3-(3-chlorophenyl)-2H-pyrazole
Synonyms
4-BroMo-5-(3-chlorophenyl)-1H-pyrazole
CAS Number
149739-38-8

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O2824 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O2824 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 10.222444  H Acceptors
H Donor LogD (pH = 5.5) 3.2174113 
LogD (pH = 7.4) 3.216816  Log P 3.2174535 
Molar Refractivity 57.1867 cm3 Polarizability 22.709066 Å3
Polar Surface Area 28.68 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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