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956397-13-0 molecular structure
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1-ethyl-3-(propan-2-yl)-1H-pyrazole-5-carboxylic acid

ChemBase ID: 18513
Molecular Formular: C9H14N2O2
Molecular Mass: 182.21966
Monoisotopic Mass: 182.1055277
SMILES and InChIs

SMILES:
c1(n(nc(c1)C(C)C)CC)C(=O)O
Canonical SMILES:
CCn1nc(cc1C(=O)O)C(C)C
InChI:
InChI=1S/C9H14N2O2/c1-4-11-8(9(12)13)5-7(10-11)6(2)3/h5-6H,4H2,1-3H3,(H,12,13)
InChIKey:
UXYCNMJKQFUIAB-UHFFFAOYSA-N

Cite this record

CBID:18513 http://www.chembase.cn/molecule-18513.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-ethyl-3-(propan-2-yl)-1H-pyrazole-5-carboxylic acid
IUPAC Traditional name
2-ethyl-5-isopropylpyrazole-3-carboxylic acid
Synonyms
1-Ethyl-3-isopropyl-1H-pyrazole-5-carboxylic acid
1-Ethyl-3-isopropyl-1H-pyrazole-5-carboxylic acid
2-Ethyl-5-isopropyl-2H-pyrazole-3-carboxylic acid
CAS Number
956397-13-0
MDL Number
MFCD08144084
PubChem SID
160981820
PubChem CID
6484132

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.3028982  H Acceptors
H Donor LogD (pH = 5.5) -0.49490783 
LogD (pH = 7.4) -1.7205855  Log P 1.7103902 
Molar Refractivity 60.6366 cm3 Polarizability 18.551945 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
115 - 117°C expand Show data source
Partition Coefficient
1.003 expand Show data source
Hydrophobicity(logP)
2.128 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
Empirical Formula (Hill Notation)
C9H14N2O2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - CBR00585 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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