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25222-43-9 molecular structure
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1H-pyrazol-4-ylmethanol

ChemBase ID: 68128
Molecular Formular: C4H6N2O
Molecular Mass: 98.10324
Monoisotopic Mass: 98.04801282
SMILES and InChIs

SMILES:
C(O)c1cn[nH]c1
Canonical SMILES:
OCc1c[nH]nc1
InChI:
InChI=1S/C4H6N2O/c7-3-4-1-5-6-2-4/h1-2,7H,3H2,(H,5,6)
InChIKey:
JRMKJOOJKCAEJK-UHFFFAOYSA-N

Cite this record

CBID:68128 http://www.chembase.cn/molecule-68128.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1H-pyrazol-4-ylmethanol
IUPAC Traditional name
1H-pyrazol-4-ylmethanol
Synonyms
(1H-Pyrazol-4-yl)methanol
1H-pyrazol-4-ylmethanol
CAS Number
25222-43-9
MDL Number
MFCD06797673
PubChem SID
162033860
PubChem CID
3015210

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 3015210 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 13.97817  H Acceptors
H Donor LogD (pH = 5.5) -0.49001154 
LogD (pH = 7.4) -0.48992133  Log P -0.48991996 
Molar Refractivity 26.5613 cm3 Polarizability 9.619794 Å3
Polar Surface Area 48.91 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false 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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