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1007542-01-9 molecular structure
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3,5-dimethyl-1-(propan-2-yl)-1H-pyrazole-4-carboxylic acid

ChemBase ID: 33361
Molecular Formular: C9H14N2O2
Molecular Mass: 182.21966
Monoisotopic Mass: 182.1055277
SMILES and InChIs

SMILES:
c1(c(n(nc1C)C(C)C)C)C(=O)O
Canonical SMILES:
OC(=O)c1c(C)nn(c1C)C(C)C
InChI:
InChI=1S/C9H14N2O2/c1-5(2)11-7(4)8(9(12)13)6(3)10-11/h5H,1-4H3,(H,12,13)
InChIKey:
YLPYLNUXWGDQAG-UHFFFAOYSA-N

Cite this record

CBID:33361 http://www.chembase.cn/molecule-33361.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3,5-dimethyl-1-(propan-2-yl)-1H-pyrazole-4-carboxylic acid
IUPAC Traditional name
1-isopropyl-3,5-dimethylpyrazole-4-carboxylic acid
Synonyms
1-Isopropyl-3,5-dimethyl-1H-pyrazole-4-carboxylic acid
CAS Number
1007542-01-9
MDL Number
MFCD06260701
PubChem SID
160996668
PubChem CID
5230054

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 5230054 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 1.9807531  H Acceptors
H Donor LogD (pH = 5.5) -1.2751937 
LogD (pH = 7.4) -2.308108  Log P 0.6318418 
Molar Refractivity 61.1262 cm3 Polarizability 18.475597 Å3
Polar Surface Area 55.12 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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