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10250-61-0 molecular structure
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methyl 1,5-dimethyl-1H-pyrazole-3-carboxylate

ChemBase ID: 37040
Molecular Formular: C7H10N2O2
Molecular Mass: 154.1665
Monoisotopic Mass: 154.07422757
SMILES and InChIs

SMILES:
n1(nc(cc1C)C(=O)OC)C
Canonical SMILES:
COC(=O)c1nn(c(c1)C)C
InChI:
InChI=1S/C7H10N2O2/c1-5-4-6(7(10)11-3)8-9(5)2/h4H,1-3H3
InChIKey:
WOBRRDCECRRRGS-UHFFFAOYSA-N

Cite this record

CBID:37040 http://www.chembase.cn/molecule-37040.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
methyl 1,5-dimethyl-1H-pyrazole-3-carboxylate
IUPAC Traditional name
methyl 1,5-dimethylpyrazole-3-carboxylate
Synonyms
Methyl 1,5-dimethyl-1H-pyrazole-3-carboxylate
Methyl 1,5-dimethyl-1H-pyrazole-3-carboxylate
CAS Number
10250-61-0
MDL Number
MFCD06661312
PubChem SID
161000347
PubChem CID
2755339

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2755339 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 0.7899936  LogD (pH = 7.4) 0.7899945 
Log P 0.7899945  Molar Refractivity 51.7644 cm3
Polarizability 15.142312 Å3 Polar Surface Area 44.12 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
72-77 °C expand Show data source
Storage Warning
IRRITANT expand Show data source
European Hazard Symbols
Harmful Harmful (Xn) expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
22 expand Show data source
TSCA Listed
false expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H302 expand Show data source
Empirical Formula (Hill Notation)
C7H10N2O2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 734144 external link
Packaging
250 mg in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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