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797027-83-9 molecular structure
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1H-pyrazole-3-carboxylic acid

ChemBase ID: 11083
Molecular Formular: C4H4N2O2
Molecular Mass: 112.08676
Monoisotopic Mass: 112.02727738
SMILES and InChIs

SMILES:
c1(n[nH]cc1)C(=O)O
Canonical SMILES:
OC(=O)c1cc[nH]n1
InChI:
InChI=1S/C4H4N2O2/c7-4(8)3-1-2-5-6-3/h1-2H,(H,5,6)(H,7,8)
InChIKey:
KOPFEFZSAMLEHK-UHFFFAOYSA-N

Cite this record

CBID:11083 http://www.chembase.cn/molecule-11083.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1H-pyrazole-3-carboxylic acid
1H-pyrazole-5-carboxylic acid
IUPAC Traditional name
1H-pyrazole-3-carboxylic acid
2H-pyrazole-3-carboxylic acid
Synonyms
1H-Pyrazole-3-carboxylic acid
3-Carboxy-1H-pyrazole
2H-Pyrazole-5-carboxylic acid
2H-Pyrazole-3-carboxylic acid
1H-Pyrazole-3-carboxylic acid
1H-pyrazole-5-carboxylic acid
1H-吡唑-3-羧酸
CAS Number
797027-83-9
1621-91-6
MDL Number
MFCD00077436
MFCD00464252
PubChem SID
160974390
PubChem CID
574310

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.500396  H Acceptors
H Donor LogD (pH = 5.5) -2.1409292 
LogD (pH = 7.4) -3.5213294  Log P -0.14498617 
Molar Refractivity 26.8791 cm3 Polarizability 9.600493 Å3
Polar Surface Area 65.98 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
204-213 °C expand Show data source
211(dec.)°C expand Show data source
211°C dec. expand Show data source
213 - 215°C expand Show data source
Partition Coefficient
0.14 expand Show data source
Hydrophobicity(logP)
0.538 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
Download expand Show data source
Risk Statements
36/37/38 expand Show data source
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 Signal Word
Warning expand Show data source
GHS Hazard statements
H315 expand Show data source
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305+P351+P338-P302+P352-P321-P405-P501A expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Purity
95% expand Show data source
95+% expand Show data source
96% expand Show data source
97% expand Show data source
98% expand Show data source
Empirical Formula (Hill Notation)
C4H4N2O2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 707384 external link
Packaging
1 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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