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84547-62-6 molecular structure
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(1-methyl-1H-pyrazol-3-yl)methanol

ChemBase ID: 78578
Molecular Formular: C5H8N2O
Molecular Mass: 112.12982
Monoisotopic Mass: 112.06366289
SMILES and InChIs

SMILES:
n1c(ccn1C)CO
Canonical SMILES:
Cn1ccc(n1)CO
InChI:
InChI=1S/C5H8N2O/c1-7-3-2-5(4-8)6-7/h2-3,8H,4H2,1H3
InChIKey:
WCKJRVKJTUIAFW-UHFFFAOYSA-N

Cite this record

CBID:78578 http://www.chembase.cn/molecule-78578.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(1-methyl-1H-pyrazol-3-yl)methanol
IUPAC Traditional name
(1-methylpyrazol-3-yl)methanol
Synonyms
(1-methyl-1H-pyrazol-3-yl)methanol
(1-Methyl-1H-pyrazol-3-yl)methanol
3-(Hydroxymethyl)-1-methyl-1H-pyrazole 90+%
CAS Number
84547-62-6
MDL Number
MFCD08690274
PubChem SID
162043341
PubChem CID
12845046

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 12845046 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.069721  H Acceptors
H Donor LogD (pH = 5.5) -0.2847994 
LogD (pH = 7.4) -0.28477246  Log P -0.284772 
Molar Refractivity 41.2551 cm3 Polarizability 11.372804 Å3
Polar Surface Area 38.05 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Hydrophobicity(logP)
-0.781 expand Show data source
Storage Warning
Toxic/Harmful/Irritant/Keep Cold 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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