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25016-20-0 molecular structure
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1-methyl-1H-pyrazole-3-carboxylic acid

ChemBase ID: 24864
Molecular Formular: C5H6N2O2
Molecular Mass: 126.11334
Monoisotopic Mass: 126.04292744
SMILES and InChIs

SMILES:
c1(nn(cc1)C)C(=O)O
Canonical SMILES:
Cn1ccc(n1)C(=O)O
InChI:
InChI=1S/C5H6N2O2/c1-7-3-2-4(6-7)5(8)9/h2-3H,1H3,(H,8,9)
InChIKey:
YBFIKNNFQIBIQZ-UHFFFAOYSA-N

Cite this record

CBID:24864 http://www.chembase.cn/molecule-24864.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-methyl-1H-pyrazole-3-carboxylic acid
IUPAC Traditional name
1-methylpyrazole-3-carboxylic acid
Synonyms
1-Methyl-1H-pyrazole-3-carboxylic acid
1-Methyl-1H-pyrazole-3-carboxylic acid
3-Carboxy-1-methyl-1H-pyrazole
1-甲基-1H-吡唑-3-羧酸
CAS Number
25016-20-0
MDL Number
MFCD00464254
PubChem SID
160988171
PubChem CID
573176

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.1724305  H Acceptors
H Donor LogD (pH = 5.5) -1.8596458 
LogD (pH = 7.4) -3.0058122  Log P 0.4445391 
Molar Refractivity 41.8456 cm3 Polarizability 11.338813 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
146-156°C expand Show data source
152-156°C expand Show data source
154 - 156°C expand Show data source
Hydrophobicity(logP)
0.402 expand Show data source
Storage Warning
IRRITANT expand Show data source
Irritant expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-37 expand Show data source
TSCA Listed
false expand Show data source
expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P280G-P305+P351+P338 expand Show data source
Purity
95% expand Show data source
96% expand Show data source
98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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