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949034-45-1 molecular structure
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3-acetyl-1H-pyrazole-5-carboxylic acid

ChemBase ID: 58676
Molecular Formular: C6H6N2O3
Molecular Mass: 154.12344
Monoisotopic Mass: 154.03784206
SMILES and InChIs

SMILES:
[nH]1c(cc(n1)C(=O)C)C(=O)O
Canonical SMILES:
CC(=O)c1n[nH]c(c1)C(=O)O
InChI:
InChI=1S/C6H6N2O3/c1-3(9)4-2-5(6(10)11)8-7-4/h2H,1H3,(H,7,8)(H,10,11)
InChIKey:
HFBWRCZRDIVAMQ-UHFFFAOYSA-N

Cite this record

CBID:58676 http://www.chembase.cn/molecule-58676.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-acetyl-1H-pyrazole-5-carboxylic acid
IUPAC Traditional name
5-acetyl-2H-pyrazole-3-carboxylic acid
Synonyms
3-Acetyl-1H-pyrazole-5-carboxylic acid
CAS Number
949034-45-1
MDL Number
MFCD05864511
MFCD09028402
PubChem SID
162063439
PubChem CID
16767346

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 16767346 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.4766374  H Acceptors
H Donor LogD (pH = 5.5) -2.2154057 
LogD (pH = 7.4) -3.5778239  Log P -0.20148832 
Molar Refractivity 36.9099 cm3 Polarizability 13.381345 Å3
Polar Surface Area 83.05 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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