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70498-81-6 molecular structure
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3-(hydroxymethyl)-1H-pyrazol-5-ol

ChemBase ID: 806434
Molecular Formular: C4H6N2O2
Molecular Mass: 114.10264
Monoisotopic Mass: 114.04292744
SMILES and InChIs

SMILES:
[nH]1nc(cc1O)CO
Canonical SMILES:
OCc1n[nH]c(c1)O
InChI:
InChI=1S/C4H6N2O2/c7-2-3-1-4(8)6-5-3/h1,7H,2H2,(H2,5,6,8)
InChIKey:
UAVGIEIWZYNZML-UHFFFAOYSA-N

Cite this record

CBID:806434 http://www.chembase.cn/molecule-806434.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-(hydroxymethyl)-1H-pyrazol-5-ol
IUPAC Traditional name
5-(hydroxymethyl)-2H-pyrazol-3-ol
Synonyms
3-(HYDROXYMETHYL)-1H-PYRAZOL-5-OL
CAS Number
70498-81-6

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O24080 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O24080 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.742186  H Acceptors
H Donor LogD (pH = 5.5) -1.4151368 
LogD (pH = 7.4) -2.3933222  Log P -0.6227224 
Molar Refractivity 27.2733 cm3 Polarizability 10.293755 Å3
Polar Surface Area 69.14 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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