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70817-17-3 molecular structure
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(1-benzyl-1H-pyrazol-4-yl)methanol

ChemBase ID: 254857
Molecular Formular: C11H12N2O
Molecular Mass: 188.22578
Monoisotopic Mass: 188.09496301
SMILES and InChIs

SMILES:
n1(ncc(c1)CO)Cc1ccccc1
Canonical SMILES:
OCc1cnn(c1)Cc1ccccc1
InChI:
InChI=1S/C11H12N2O/c14-9-11-6-12-13(8-11)7-10-4-2-1-3-5-10/h1-6,8,14H,7,9H2
InChIKey:
HJPOQNKXQHXEKE-UHFFFAOYSA-N

Cite this record

CBID:254857 http://www.chembase.cn/molecule-254857.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(1-benzyl-1H-pyrazol-4-yl)methanol
IUPAC Traditional name
(1-benzylpyrazol-4-yl)methanol
Synonyms
(1-benzyl-1H-pyrazol-4-yl)methanol
CAS Number
70817-17-3
MDL Number
MFCD08443061
PubChem SID
164310767
PubChem CID
16769828

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Enamine
EN300-30731 external link Add to cart Please log in.
Data Source Data ID
PubChem 16769828 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.609861  H Acceptors
H Donor LogD (pH = 5.5) 1.3581735 
LogD (pH = 7.4) 1.3582284  Log P 1.3582293 
Molar Refractivity 66.3899 cm3 Polarizability 20.943893 Å3
Polar Surface Area 38.05 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Melting Point
55 - 57°C expand Show data source
Hydrophobicity(logP)
0.987 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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