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111573-59-2 molecular structure
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3-(dimethoxymethyl)-1H-pyrazole

ChemBase ID: 84501
Molecular Formular: C6H10N2O2
Molecular Mass: 142.1558
Monoisotopic Mass: 142.07422757
SMILES and InChIs

SMILES:
n1c(cc[nH]1)C(OC)OC
Canonical SMILES:
COC(c1cc[nH]n1)OC
InChI:
InChI=1S/C6H10N2O2/c1-9-6(10-2)5-3-4-7-8-5/h3-4,6H,1-2H3,(H,7,8)
InChIKey:
ZAZJHNVEFWBJFV-UHFFFAOYSA-N

Cite this record

CBID:84501 http://www.chembase.cn/molecule-84501.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-(dimethoxymethyl)-1H-pyrazole
5-(dimethoxymethyl)-1H-pyrazole
IUPAC Traditional name
3-(dimethoxymethyl)-1H-pyrazole
3-(dimethoxymethyl)-2H-pyrazole
Synonyms
3-(Dimethoxymethyl)-1H-pyrazole
5-(dimethoxymethyl)-1H-pyrazole
CAS Number
111573-59-2
MDL Number
MFCD09040792
MFCD00085025
PubChem SID
162071617
PubChem CID
2782146

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2782146 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 12.9459095  H Acceptors
H Donor LogD (pH = 5.5) 0.35201 
LogD (pH = 7.4) 0.35210776  Log P 0.35211024 
Molar Refractivity 36.9711 cm3 Polarizability 14.079096 Å3
Polar Surface Area 47.14 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Hydrophobicity(logP)
-0.25 expand Show data source
Storage Warning
Irritant 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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