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540468-96-0 molecular structure
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[1-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]methanol

ChemBase ID: 289963
Molecular Formular: C6H7F3N2O
Molecular Mass: 180.1277896
Monoisotopic Mass: 180.05104751
SMILES and InChIs

SMILES:
OCc1cn(C)nc1C(F)(F)F
Canonical SMILES:
OCc1cn(nc1C(F)(F)F)C
InChI:
InChI=1S/C6H7F3N2O/c1-11-2-4(3-12)5(10-11)6(7,8)9/h2,12H,3H2,1H3
InChIKey:
JJYUUFIIBBRUQV-UHFFFAOYSA-N

Cite this record

CBID:289963 http://www.chembase.cn/molecule-289963.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
[1-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]methanol
IUPAC Traditional name
[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methanol
Synonyms
(1-Methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl)methanol
CAS Number
540468-96-0
PubChem SID
180675494
PubChem CID
21039553

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Bide Pharmatech
BD227158 Please log in.
Data Source Data ID
PubChem 21039553 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.320035  H Acceptors
H Donor LogD (pH = 5.5) 0.8974543 
LogD (pH = 7.4) 0.89745486  Log P 0.8974549 
Molar Refractivity 47.379 cm3 Polarizability 12.840957 Å3
Polar Surface Area 38.05 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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