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436096-96-7 molecular structure
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1-(propan-2-yl)-1H-pyrazole-4-carboxylic acid

ChemBase ID: 11469
Molecular Formular: C7H10N2O2
Molecular Mass: 154.1665
Monoisotopic Mass: 154.07422757
SMILES and InChIs

SMILES:
c1(cn(nc1)C(C)C)C(=O)O
Canonical SMILES:
CC(n1ncc(c1)C(=O)O)C
InChI:
InChI=1S/C7H10N2O2/c1-5(2)9-4-6(3-8-9)7(10)11/h3-5H,1-2H3,(H,10,11)
InChIKey:
VGEBYDKBJHWBGS-UHFFFAOYSA-N

Cite this record

CBID:11469 http://www.chembase.cn/molecule-11469.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-(propan-2-yl)-1H-pyrazole-4-carboxylic acid
IUPAC Traditional name
1-isopropylpyrazole-4-carboxylic acid
Synonyms
1-Isopropyl-1H-pyrazole-4-carboxylic acid
1-Isopropyl-1H-pyrazole-4-carboxylic acid
1-(propan-2-yl)-1H-pyrazole-4-carboxylic acid
CAS Number
436096-96-7
436096-96-7
MDL Number
MFCD03701700
PubChem SID
160974776
PubChem CID
784155

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.4264283  H Acceptors
H Donor LogD (pH = 5.5) -1.2357217 
LogD (pH = 7.4) -2.565513  Log P 0.8320718 
Molar Refractivity 51.385 cm3 Polarizability 14.971079 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)
Hydrophobicity(logP)
1.099 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
98% expand Show data source
Empirical Formula (Hill Notation)
C7H10N2O2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - CBR00220 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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