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124004-31-5 molecular structure
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5-amino-1H-pyrazole-3-carboxylic acid

ChemBase ID: 25025
Molecular Formular: C4H5N3O2
Molecular Mass: 127.1014
Monoisotopic Mass: 127.03817642
SMILES and InChIs

SMILES:
c1(cc([nH]n1)N)C(=O)O
Canonical SMILES:
Nc1cc(n[nH]1)C(=O)O
InChI:
InChI=1S/C4H5N3O2/c5-3-1-2(4(8)9)6-7-3/h1H,(H,8,9)(H3,5,6,7)
InChIKey:
ICASMSGEUGPHGI-UHFFFAOYSA-N

Cite this record

CBID:25025 http://www.chembase.cn/molecule-25025.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-amino-1H-pyrazole-3-carboxylic acid
3-amino-1H-pyrazole-5-carboxylic acid
IUPAC Traditional name
5-amino-1H-pyrazole-3-carboxylic acid
5-amino-2H-pyrazole-3-carboxylic acid
Synonyms
5-Amino-1H-pyrazole-3-carboxylic acid
5-Amino-1H-pyrazole-3-carboxylic acid
3-amino-1H-pyrazole-5-carboxylic acid
CAS Number
124004-31-5
MDL Number
MFCD09263793
MFCD01528030
PubChem SID
160988332
PubChem CID
543072

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.268736  H Acceptors
H Donor LogD (pH = 5.5) -1.6733942 
LogD (pH = 7.4) -3.3933623  Log P -0.5404813 
Molar Refractivity 31.893 cm3 Polarizability 10.767192 Å3
Polar Surface Area 92.0 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
> 300 °C expand Show data source
92-93°C expand Show data source
Hydrophobicity(logP)
-0.115 expand Show data source
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
>95% expand Show data source
95% expand Show data source
98% expand Show data source
Empirical Formula (Hill Notation)
C4H5N3O2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - CBR00017 external link
Other Notes
Please note that Sigma-Aldrich does not collect analytical data for AldrichCPR products and that all sales are final.All AldrichCPR products, and other building blocks or screening compounds that are part of this collection, are also available as custom packaged libraries - for more details about this service or for further information on this product, please contact us at AldrichCPR@sial.com.
Legal Information
Product of ChemBridge Corp.

REFERENCES

REFERENCES

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PATENTS

PATENTS

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