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18704-37-5 molecular structure
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4-bromo-3-tert-butyl-1H-pyrazole

ChemBase ID: 38045
Molecular Formular: C7H11BrN2
Molecular Mass: 203.07964
Monoisotopic Mass: 202.01056036
SMILES and InChIs

SMILES:
c1(c(c[nH]n1)Br)C(C)(C)C
Canonical SMILES:
CC(c1n[nH]cc1Br)(C)C
InChI:
InChI=1S/C7H11BrN2/c1-7(2,3)6-5(8)4-9-10-6/h4H,1-3H3,(H,9,10)
InChIKey:
AJQIBAOGDNNNPC-UHFFFAOYSA-N

Cite this record

CBID:38045 http://www.chembase.cn/molecule-38045.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-bromo-3-tert-butyl-1H-pyrazole
IUPAC Traditional name
4-bromo-3-tert-butyl-1H-pyrazole
Synonyms
4-Bromo-3-tert-butyl-1H-pyrazole
4-Bromo-3-tert-butyl-1H-pyrazole
CAS Number
18704-37-5
60061-63-4
MDL Number
MFCD00127339
MFCD11893510
PubChem SID
161001352
PubChem CID
1473124

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 1473124 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.037397  H Acceptors
H Donor LogD (pH = 5.5) 2.976911 
LogD (pH = 7.4) 2.9770868  Log P 2.977089 
Molar Refractivity 45.6621 cm3 Polarizability 17.264704 Å3
Polar Surface Area 28.68 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
TSCA Listed
false expand Show data source
Empirical Formula (Hill Notation)
C7H11BrN2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - CBR00183 external link
Other Notes
Please note that Sigma-Aldrich does not collect analytical data for AldrichCPR products and that all sales are final.All AldrichCPR products, and other building blocks or screening compounds that are part of this collection, are also available as custom packaged libraries - for more details about this service or for further information on this product, please contact us at AldrichCPR@sial.com.
Legal Information
Product of ChemBridge Corp.

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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