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872171-45-4 molecular structure
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1-(3-bromophenyl)-3-tert-butyl-1H-pyrazol-5-amine

ChemBase ID: 812050
Molecular Formular: C13H16BrN3
Molecular Mass: 294.19024
Monoisotopic Mass: 293.05275953
SMILES and InChIs

SMILES:
Nc1n(nc(c1)C(C)(C)C)c1cc(ccc1)Br
Canonical SMILES:
Brc1cccc(c1)n1nc(cc1N)C(C)(C)C
InChI:
InChI=1S/C13H16BrN3/c1-13(2,3)11-8-12(15)17(16-11)10-6-4-5-9(14)7-10/h4-8H,15H2,1-3H3
InChIKey:
HWIOMBXSAUXKSK-UHFFFAOYSA-N

Cite this record

CBID:812050 http://www.chembase.cn/molecule-812050.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-(3-bromophenyl)-3-tert-butyl-1H-pyrazol-5-amine
IUPAC Traditional name
2-(3-bromophenyl)-5-tert-butylpyrazol-3-amine
Synonyms
2-(3-BROMO-PHENYL)-5-TERT-BUTYL-2H-PYRAZOL-3-YLAMINE
CAS Number
872171-45-4

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O31761 external link Add to cart
Data Source Data ID Price
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Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 4.013313  LogD (pH = 7.4) 4.0190153 
Log P 4.0190887  Molar Refractivity 74.2901 cm3
Polarizability 28.519993 Å3 Polar Surface Area 43.84 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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