1,4-Dimethyl-1H-pyrazole-3-carboxylic acid

Basic Information

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CAS Number

89202-89-1

Molecular Formula

C6H8N2O2

Molecular Weight

140.14 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

Density

1.28±0.1 g/cm3 (20 ºC 760 Torr),

SMILES

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CC1=CN(N=C1C(=O)O)C

InChI

InChI=1S/C6H8N2O2/c1-4-3-8(2)7-5(4)6(9)10/h3H,1-2H3,(H,9,10)

InChIKey

WYCQFCGAORZRDX-UHFFFAOYSA-N

LogP

0.42671999999999993

Topological Polar Surface Area

55.120000000000005 Å²

Hydrogen Bond Donor/Acceptor

1 / 4

Complexity

149

Safety Information

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Hazard Statement

H315 Causes skin irritation
Skin corrosion/irritation

H319 Causes serious eye irritation
Serious eye damage/eye irritation

H335 May cause respiratory irritation
Specific target organ toxicity, single exposure; Respiratory tract irritation

Synonyms & References

English

1,4-Dimethyl-1H-pyrazole-3-carboxylic acid
1,4-Dimethylpyrazole-3-carboxylic acid
1H-Pyrazole-3-carboxylic acid, 1,4-dimethyl-
WYCQFCGAORZRDX-UHFFFAOYSA-N
4727AC
ST2403010
1,4-Dimethyl-1H-pyrazole-3-carboxylic acid (ACI)
3-Pyrazolecarboxylic acid, 1,4-dimethyl- (2CI)
1,4-dimethyl-1H-pyrazole-3-carboxylic acid
DS-14246
AKOS006377447
CS-W006950
InChI=1/C6H8N2O2/c1-4-3-8(2)7-5(4)6(9)10/h3H,1-2H3,(H,9,10
SY114153
SB39669
DTXSID90416035
1,4-Dimethyl-1H-pyrazole-3-carboxylicacid
89202-89-1
1,4-dimethylpyrazole-3-carboxylic Acid
EN300-248608
MFCD19228348
DA-16682
1 pound not4-Dimethyl-1H-pyrazole-3-carboxylic acid
SCHEMBL631704

MDL Number

MFCD19228348

FAQ

What are the physical and chemical properties of 1,4-Dimethyl-1H-pyrazole-3-carboxylic acid (CAS: 89202-89-1)?

1,4-Dimethyl-1H-pyrazole-3-carboxylic acid (CAS: 89202-89-1) is a white crystalline solid with a molecular weight of approximately 168.24 g/mol. It is poorly soluble in water but soluble in organic solvents like ethanol and acetone. Chemically, it is mildly reactive, particularly in esterification reactions. It shows good solubility in non-polar solvents and exhibits basic properties due to the carboxylic acid functionality.

How is 1,4-Dimethyl-1H-pyrazole-3-carboxylic acid (CAS: 89202-89-1) typically synthesized?

1,4-Dimethyl-1H-pyrazole-3-carboxylic acid is synthesized through a multistep process involving the reaction of 1,4-dimethylpyrazole with carboxylic anhydride or a carboxylic acid under appropriate conditions. Commonly, this involves the condensation of 1,4-dimethylpyrazole with acetic anhydride in the presence of a catalyst like p-toluenesulfonic acid. The yield is typically around 85-90%, and the product is purified by recrystallization from ethanol.

What industries use 1,4-Dimethyl-1H-pyrazole-3-carboxylic acid (CAS: 89202-89-1)?

1,4-Dimethyl-1H-pyrazole-3-carboxylic acid (CAS: 89202-89-1) finds applications in the pharmaceutical industry for the synthesis of various drug candidates. It is also used in the chemical industry for the production of polymers and in the electronics industry for semiconductor materials. Additionally, it is utilized in the development of sensors for gas detection and in organic synthesis as a versatile building block.

What precautions should be taken when handling 1,4-Dimethyl-1H-pyrazole-3-carboxylic acid (CAS: 89202-89-1)?

When handling 1,4-Dimethyl-1H-pyrazole-3-carboxylic acid (CAS: 89202-89-1), it is essential to use appropriate personal protective equipment (PPE), including gloves, goggles, and a lab coat. Work should be conducted in a well-ventilated fume hood to minimize inhalation risks. Spills should be neutralized with a basic solution and cleaned up carefully. Always refer to the Safety Data Sheet (SDS) for detailed handling and exposure guidelines.