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132369-02-9 molecular structure
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1-(4,5-dihydro-1H-imidazol-2-yl)-3,5-dimethyl-1H-pyrazole hydrobromide

ChemBase ID: 81156
Molecular Formular: C8H13BrN4
Molecular Mass: 245.11962
Monoisotopic Mass: 244.03235844
SMILES and InChIs

SMILES:
n1(C2=NCCN2)nc(C)cc1C.Br
Canonical SMILES:
Cc1nn(c(c1)C)C1=NCCN1.Br
InChI:
InChI=1S/C8H12N4.BrH/c1-6-5-7(2)12(11-6)8-9-3-4-10-8;/h5H,3-4H2,1-2H3,(H,9,10);1H
InChIKey:
HDUOMQKYHVVNSA-UHFFFAOYSA-N

Cite this record

CBID:81156 http://www.chembase.cn/molecule-81156.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-(4,5-dihydro-1H-imidazol-2-yl)-3,5-dimethyl-1H-pyrazole hydrobromide
IUPAC Traditional name
1-(4,5-dihydro-1H-imidazol-2-yl)-3,5-dimethylpyrazole hydrobromide
Synonyms
1-(4,5-dihydro-1H-imidazol-2-yl)-3,5-dimethyl-1H-pyrazole hydrobromide
CAS Number
132369-02-9
MDL Number
MFCD00053026
PubChem SID
162068275
PubChem CID
2777000

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Apollo Scientific
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Data Source Data ID
PubChem 2777000 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -2.3588023  LogD (pH = 7.4) -2.0848691 
Log P 0.05174691  Molar Refractivity 57.93 cm3
Polarizability 17.322886 Å3 Polar Surface Area 42.21 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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