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50920-46-2 molecular structure
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1-ethyl-5-methyl-1H-pyrazole-3-carboxylic acid

ChemBase ID: 31780
Molecular Formular: C7H10N2O2
Molecular Mass: 154.1665
Monoisotopic Mass: 154.07422757
SMILES and InChIs

SMILES:
c1(nn(c(c1)C)CC)C(=O)O
Canonical SMILES:
CCn1nc(cc1C)C(=O)O
InChI:
InChI=1S/C7H10N2O2/c1-3-9-5(2)4-6(8-9)7(10)11/h4H,3H2,1-2H3,(H,10,11)
InChIKey:
DMGJEACTEOFQPI-UHFFFAOYSA-N

Cite this record

CBID:31780 http://www.chembase.cn/molecule-31780.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-ethyl-5-methyl-1H-pyrazole-3-carboxylic acid
IUPAC Traditional name
1-ethyl-5-methylpyrazole-3-carboxylic acid
Synonyms
1-Ethyl-5-methyl-1H-pyrazole-3-carboxylic acid
1-Ethyl-5-methyl-1H-pyrazole-3-carboxylic acid
CAS Number
50920-46-2
MDL Number
MFCD08445953
PubChem SID
160995087
PubChem CID
16394827

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.1762695  H Acceptors
H Donor LogD (pH = 5.5) -1.3014445 
LogD (pH = 7.4) -2.4491148  Log P 1.0009084 
Molar Refractivity 51.7439 cm3 Polarizability 14.90252 Å3
Polar Surface Area 55.12 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
136-141 °C expand Show data source
Hydrophobicity(logP)
1.059 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
Purity
95% expand Show data source
Empirical Formula (Hill Notation)
C7H10N2O2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 732672 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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