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1206640-82-5 molecular structure
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1-(difluoromethyl)-4-(tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole

ChemBase ID: 291808
Molecular Formular: C10H15BF2N2O2
Molecular Mass: 244.0461064
Monoisotopic Mass: 244.11946457
SMILES and InChIs

SMILES:
CC1(C)OB(OC1(C)C)c1cn(nc1)C(F)F
Canonical SMILES:
FC(n1ncc(c1)B1OC(C(O1)(C)C)(C)C)F
InChI:
InChI=1S/C10H15BF2N2O2/c1-9(2)10(3,4)17-11(16-9)7-5-14-15(6-7)8(12)13/h5-6,8H,1-4H3
InChIKey:
SACVSUQLLHEZLY-UHFFFAOYSA-N

Cite this record

CBID:291808 http://www.chembase.cn/molecule-291808.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-(difluoromethyl)-4-(tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole
IUPAC Traditional name
1-(difluoromethyl)-4-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
Synonyms
1-(Difluoromethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole
CAS Number
1206640-82-5
MDL Number
MFCD17011852
PubChem SID
180677339
PubChem CID
49757986

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Bide Pharmatech
BD234063 Please log in.
Data Source Data ID
PubChem 49757986 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.0284922  LogD (pH = 7.4) 3.0284998 
Log P 3.0285  Molar Refractivity 64.6254 cm3
Polarizability 22.205494 Å3 Polar Surface Area 36.28 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

INTERNET

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