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1007517-46-5 molecular structure
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methyl 3-(4-bromo-1H-pyrazol-1-yl)propanoate

ChemBase ID: 57352
Molecular Formular: C7H9BrN2O2
Molecular Mass: 233.06256
Monoisotopic Mass: 231.98473954
SMILES and InChIs

SMILES:
n1cc(cn1CCC(=O)OC)Br
Canonical SMILES:
COC(=O)CCn1cc(cn1)Br
InChI:
InChI=1S/C7H9BrN2O2/c1-12-7(11)2-3-10-5-6(8)4-9-10/h4-5H,2-3H2,1H3
InChIKey:
HIBCHSRWJQMUTN-UHFFFAOYSA-N

Cite this record

CBID:57352 http://www.chembase.cn/molecule-57352.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
methyl 3-(4-bromo-1H-pyrazol-1-yl)propanoate
IUPAC Traditional name
methyl 3-(4-bromopyrazol-1-yl)propanoate
Synonyms
Methyl 3-(4-bromo-1H-pyrazol-1-yl)propanoate
CAS Number
1007517-46-5
MDL Number
MFCD08701079
PubChem SID
162062115
PubChem CID
23006107

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 23006107 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.0307254  LogD (pH = 7.4) 1.0307482 
Log P 1.0307486  Molar Refractivity 58.1373 cm3
Polarizability 18.301453 Å3 Polar Surface Area 44.12 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Hydrophobicity(logP)
1.423 expand Show data source
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
95% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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