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1396750-11-0 molecular structure
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5-(tetramethyl-1,3,2-dioxaborolan-2-yl)-4-(trifluoromethyl)-1H-pyrazole

ChemBase ID: 801850
Molecular Formular: C10H14BF3N2O2
Molecular Mass: 262.0365696
Monoisotopic Mass: 262.11004276
SMILES and InChIs

SMILES:
CC1(C)OB(OC1(C)C)c1[nH]ncc1C(F)(F)F
Canonical SMILES:
FC(c1cn[nH]c1B1OC(C(O1)(C)C)(C)C)(F)F
InChI:
InChI=1S/C10H14BF3N2O2/c1-8(2)9(3,4)18-11(17-8)7-6(5-15-16-7)10(12,13)14/h5H,1-4H3,(H,15,16)
InChIKey:
QPTLCZZVVPRCIU-UHFFFAOYSA-N

Cite this record

CBID:801850 http://www.chembase.cn/molecule-801850.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-(tetramethyl-1,3,2-dioxaborolan-2-yl)-4-(trifluoromethyl)-1H-pyrazole
IUPAC Traditional name
3-(tetramethyl-1,3,2-dioxaborolan-2-yl)-4-(trifluoromethyl)-2H-pyrazole
Synonyms
4-TRIFLUOROMETHYL-1H-PYRAZOLE-5-BORONIC ACID PINACOL ESTER
CAS Number
1396750-11-0

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O18222 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O18222 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 8.424357  H Acceptors
H Donor LogD (pH = 5.5) 3.0527935 
LogD (pH = 7.4) 3.0150616  Log P 3.0533 
Molar Refractivity 54.6275 cm3 Polarizability 22.06488 Å3
Polar Surface Area 47.14 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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