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26308-42-9 molecular structure
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3-ethyl-1-methyl-1H-pyrazole-5-carboxylic acid

ChemBase ID: 16901
Molecular Formular: C7H10N2O2
Molecular Mass: 154.1665
Monoisotopic Mass: 154.07422757
SMILES and InChIs

SMILES:
c1(n(nc(c1)CC)C)C(=O)O
Canonical SMILES:
CCc1nn(c(c1)C(=O)O)C
InChI:
InChI=1S/C7H10N2O2/c1-3-5-4-6(7(10)11)9(2)8-5/h4H,3H2,1-2H3,(H,10,11)
InChIKey:
AYPCLZDGADHRDL-UHFFFAOYSA-N

Cite this record

CBID:16901 http://www.chembase.cn/molecule-16901.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-ethyl-1-methyl-1H-pyrazole-5-carboxylic acid
IUPAC Traditional name
5-ethyl-2-methylpyrazole-3-carboxylic acid
Synonyms
5-Ethyl-2-methyl-2H-pyrazole-3-carboxylic acid
3-ethyl-1-methyl-1H-pyrazole-5-carboxylic acid
CAS Number
26308-42-9
MDL Number
MFCD03086079
PubChem SID
160980208
PubChem CID
820565

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 820565 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.314838  H Acceptors
H Donor LogD (pH = 5.5) -1.3919629 
LogD (pH = 7.4) -2.6197793  Log P 0.6562229 
Molar Refractivity 51.3135 cm3 Polarizability 14.897763 Å3
Polar Surface Area 55.12 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

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

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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