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175277-00-6 molecular structure
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4-bromo-1-ethyl-3-methyl-1H-pyrazole-5-carbonyl chloride

ChemBase ID: 86540
Molecular Formular: C7H8BrClN2O
Molecular Mass: 251.50822
Monoisotopic Mass: 249.95085257
SMILES and InChIs

SMILES:
n1(c(c(c(n1)C)Br)C(=O)Cl)CC
Canonical SMILES:
CCn1nc(c(c1C(=O)Cl)Br)C
InChI:
InChI=1S/C7H8BrClN2O/c1-3-11-6(7(9)12)5(8)4(2)10-11/h3H2,1-2H3
InChIKey:
PRIQRBJWODQUPD-UHFFFAOYSA-N

Cite this record

CBID:86540 http://www.chembase.cn/molecule-86540.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-bromo-1-ethyl-3-methyl-1H-pyrazole-5-carbonyl chloride
IUPAC Traditional name
4-bromo-2-ethyl-5-methylpyrazole-3-carbonyl chloride
Synonyms
4-Bromo-1-ethyl-3-methyl-1H-pyrazole-5-carbonyl chloride
CAS Number
175277-00-6
MDL Number
MFCD00173777
PubChem SID
162073656
PubChem CID
2799300

DATA SOURCES

DATA SOURCES

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Data Source Data ID Price
Apollo Scientific
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Data Source Data ID
PubChem 2799300 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.7689354  LogD (pH = 7.4) 1.7689501 
Log P 1.7689503  Molar Refractivity 62.9165 cm3
Polarizability 19.350979 Å3 Polar Surface Area 34.89 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
Storage Warning
Irritant expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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