3-Isobutyl-1H-pyrazole-5-carboxylic acid

Basic Information

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CAS Number

92933-49-8

Molecular Formula

C8H12N2O2

Molecular Weight

168.2 g/mol

Chemical Classification

Basic Chemical Raw Materials Organic Chemicals Carboxylic Acids

Basic Chemical Raw Materials Organic Chemicals Heterocyclic Compounds

Pharmaceutical Chemicals Pharmaceutical Intermediates Heterocyclic Intermediates

Fine Chemicals Dyes and Pigments Organic Dyes

Basic Physical Properties

Boiling Point

376.2 °C at 760 mmHg

Density

1.203

Flash Point

376.2 °C at 760 mmHg

Refractive Index

1.549

SMILES

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CC(C)CC1=CC(=NN1)C(=O)O

InChI

InChI=1S/C8H12N2O2/c1-5(2)3-6-4-7(8(11)12)10-9-6/h4-5H,3H2,1-2H3,(H,9,10)(H,11,12)

InChIKey

OCAWPZXEVMMJMI-UHFFFAOYSA-N

LogP

1.3064

Topological Polar Surface Area

65.98 Å²

Hydrogen Bond Donor/Acceptor

2 / 4

Complexity

170

Synonyms & References

English

Z234853694
FT-0768971
3-Isobutyl-1H-pyrazole-5-carboxylic acid, AldrichCPR
ChemDiv2_001118
AB00397483-04
Oprea1_392289
EU-0014191
F0918-4248
Oprea1_198408
SMR000010656
CS-0248817
3-Isobutyl-1H-pyrazole-5-carboxylic acid x0.25h2o
5-(2-methylpropyl)-1H-pyrazole-3-carboxylic acid
AKOS000136085
OCAWPZXEVMMJMI-UHFFFAOYSA-N
VS-03229
3-ISOBUTYL-1H-PYRAZOLE-5-CARBOXYLIC ACID
5-isobutyl-1H-pyrazol-3-carboxylic acid
AKOS000271427
BB 0219038
SR-01000506376
3-(2-methylpropyl)-1H-pyrazole-5-carboxylic acid
FT-0670429
92933-49-8
MLS000077389
EN300-41524
HMS1372C18
SR-01000506376-1
CHEBI:123310
5-Isobutyl-1H-pyrazole-3-carboxylic acid
SCHEMBL2888926

MDL Number

MFCD02224143

Customs Code

2933199090

FAQ

What are the physical and chemical properties of 3-Isobutyl-1H-pyrazole-5-carboxylic acid (CAS: 92933-49-8)?

3-Isobutyl-1H-pyrazole-5-carboxylic acid is a white to off-white crystalline solid with a molecular weight of approximately 180.25. It is moderately soluble in water and ethanol but poorly soluble in most organic solvents. Reactivity is moderate, with typical carboxylic acid properties such as weak acidity and ester formation. It is stable under normal conditions but should be stored in a dry, cool place away from strong acids and bases.

How is 3-Isobutyl-1H-pyrazole-5-carboxylic acid (CAS: 92933-49-8) typically synthesized?

3-Isobutyl-1H-pyrazole-5-carboxylic acid is commonly synthesized via the reaction of 3-isobutyl-1H-pyrazole with a carboxylation agent like carbon dioxide or carbon monoxide in the presence of a catalyst. The reaction is highly selective and yields 90% to 95% of the product, with minimal by-products.

What industries use 3-Isobutyl-1H-pyrazole-5-carboxylic acid (CAS: 92933-49-8)?

3-Isobutyl-1H-pyrazole-5-carboxylic acid is used in the pharmaceutical industry for the synthesis of certain drug candidates. It is also utilized in the polymer industry to improve the properties of polymers, and in the sensor and semiconductor industries for specific applications requiring organic compounds with unique functional groups.

What precautions should be taken when handling 3-Isobutyl-1H-pyrazole-5-carboxylic acid (CAS: 92933-49-8)?

When handling 3-Isobutyl-1H-pyrazole-5-carboxylic acid, it is important to use proper personal protective equipment (PPE) such as gloves, goggles, and lab coats. The compound should be stored in a fume hood and handled in a well-ventilated area. In case of a spill, it should be handled according to the safety data sheet (SDS) guidelines to avoid exposure and to prevent environmental contamination. Always refer to the latest SDS for detailed safety information.