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36640-56-9 molecular structure
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[3-(4-methoxyphenyl)-1-phenyl-1H-pyrazol-4-yl]methanol

ChemBase ID: 234693
Molecular Formular: C17H16N2O2
Molecular Mass: 280.32114
Monoisotopic Mass: 280.12117776
SMILES and InChIs

SMILES:
n1n(cc(c1c1ccc(cc1)OC)CO)c1ccccc1
Canonical SMILES:
OCc1cn(nc1c1ccc(cc1)OC)c1ccccc1
InChI:
InChI=1S/C17H16N2O2/c1-21-16-9-7-13(8-10-16)17-14(12-20)11-19(18-17)15-5-3-2-4-6-15/h2-11,20H,12H2,1H3
InChIKey:
HRAFYYRYVAHBEW-UHFFFAOYSA-N

Cite this record

CBID:234693 http://www.chembase.cn/molecule-234693.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
[3-(4-methoxyphenyl)-1-phenyl-1H-pyrazol-4-yl]methanol
IUPAC Traditional name
[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methanol
Synonyms
[3-(4-methoxyphenyl)-1-phenyl-1H-pyrazol-4-yl]methanol
CAS Number
36640-56-9
MDL Number
MFCD02714786
PubChem SID
164290603
PubChem CID
882911

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Enamine
EN300-09836 external link Add to cart Please log in.
Data Source Data ID
PubChem 882911 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.872495  H Acceptors
H Donor LogD (pH = 5.5) 3.1670878 
LogD (pH = 7.4) 3.1671185  Log P 3.167119 
Molar Refractivity 82.463 cm3 Polarizability 33.381294 Å3
Polar Surface Area 47.28 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Hydrophobicity(logP)
2.945 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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