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60061-69-0 molecular structure
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4-bromo-3-methyl-5-(propan-2-yl)-1H-pyrazole

ChemBase ID: 308930
Molecular Formular: C7H11BrN2
Molecular Mass: 203.07964
Monoisotopic Mass: 202.01056036
SMILES and InChIs

SMILES:
c1(c(c(n[nH]1)C)Br)C(C)C
Canonical SMILES:
CC(c1[nH]nc(c1Br)C)C
InChI:
InChI=1S/C7H11BrN2/c1-4(2)7-6(8)5(3)9-10-7/h4H,1-3H3,(H,9,10)
InChIKey:
QESRUPPMWNCTTJ-UHFFFAOYSA-N

Cite this record

CBID:308930 http://www.chembase.cn/molecule-308930.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-bromo-3-methyl-5-(propan-2-yl)-1H-pyrazole
IUPAC Traditional name
4-bromo-3-isopropyl-5-methyl-2H-pyrazole
Synonyms
4-bromo-5-isopropyl-3-methyl-1H-pyrazole
CAS Number
60061-69-0
MDL Number
MFCD20502716

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
ChemBridge 4035089 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) 2.2636778  LogD (pH = 7.4) 2.2645974 
Log P 2.264609  Molar Refractivity 46.105 cm3
Polarizability 17.194366 Å3 Polar Surface Area 28.68 Å2

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

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