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1150561-76-4 molecular structure
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1-[4-(tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazol-1-yl]ethan-1-one

ChemBase ID: 288545
Molecular Formular: C11H17BN2O3
Molecular Mass: 236.07528
Monoisotopic Mass: 236.13322281
SMILES and InChIs

SMILES:
CC(=O)n1ncc(B2OC(C)(C)C(C)(C)O2)c1
Canonical SMILES:
CC(=O)n1ncc(c1)B1OC(C(O1)(C)C)(C)C
InChI:
InChI=1S/C11H17BN2O3/c1-8(15)14-7-9(6-13-14)12-16-10(2,3)11(4,5)17-12/h6-7H,1-5H3
InChIKey:
GAXOQGDPSCOOLC-UHFFFAOYSA-N

Cite this record

CBID:288545 http://www.chembase.cn/molecule-288545.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-[4-(tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazol-1-yl]ethan-1-one
IUPAC Traditional name
1-[4-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]ethanone
Synonyms
1-[4-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazol-1-yl]-ethanone
CAS Number
1150561-76-4
MDL Number
MFCD09027064
PubChem SID
180674076
PubChem CID
17750204

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Bide Pharmatech
BD208764 Please log in.
Data Source Data ID
PubChem 17750204 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 18.865587  H Acceptors
H Donor LogD (pH = 5.5) 1.7533 
LogD (pH = 7.4) 1.7533  Log P 1.7533 
Molar Refractivity 58.6708 cm3 Polarizability 24.57477 Å3
Polar Surface Area 53.35 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
95+% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

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