structure of 1-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]-1H-pyrazole-3-carboxylic acid

1-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]-1H-pyrazole-3-carboxylic acid

CAS No.: 1004192-86-2
M. Wt: 220.228
M. Fa: C10H12N4O2
InChI Key: QRXKQVJOVFCIDQ-UHFFFAOYSA-N
Appearance: White Solid

Names and Identifiers of 1004192-86-2

CAS Number

1004192-86-2

MDL Number

MFCD04967757

IUPAC Name

1-[(3,5-dimethylpyrazol-1-yl)methyl]pyrazole-3-carboxylic acid

InChI

InChI=1S/C10H12N4O2/c1-7-5-8(2)14(11-7)6-13-4-3-9(12-13)10(15)16/h3-5H,6H2,1-2H3,(H,15,16)

InChIKey

QRXKQVJOVFCIDQ-UHFFFAOYSA-N

Canonical SMILES

CC1=CC(=NN1CN2C=CC(=N2)C(=O)O)C

UNSPSC Code

12352100

Physical and chemical properties of 1004192-86-2

Boiling Point

441.6±40.0 °C at 760 mmHg

Density

1.4±0.1 g/cm3

Exact Mass

220.096024

Flash Point

220.9±27.3 °C

Index of Refraction

1.655

LogP

0.65

Molecular Formula

C10H12N4O2

Molecular Weight

220.228

Storage condition

Sealed in dry,Room Temperature

Vapour Pressure

0.0±1.1 mmHg at 25°C

Safety Information of 1004192-86-2

Pictograms

Signal Word

 Warning

Safety Data Sheet
Supports customized editing of SDS information and downloading in PDF documents.

Applications of 1004192-86-2

The compound finds applications across various fields:

  • Chemical Research: It serves as a building block for synthesizing more complex molecules and as a ligand in coordination chemistry.
  • Pharmaceutical Development: Ongoing research explores its potential therapeutic roles against infectious diseases and possibly other conditions.
  • Material Science: Utilized in the creation of new materials and intermediates in chemical manufacturing processes.

Interaction Studies of 1004192-86-2

Interaction studies have focused on the compound's ability to bind with enzymes and receptors, revealing insights into its biological activity. These studies often employ techniques such as:

  • Molecular Docking: To predict binding affinities and interaction modes with target proteins.
  • In Vitro Assays: To evaluate the biological effects on microbial growth or enzyme inhibition.

Biological Activity of 1004192-86-2

Research indicates that 1-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]-1H-pyrazole-3-carboxylic acid exhibits potential biological activities, including:

  • Antifungal Properties: The compound has shown effectiveness against certain fungal strains.
  • Antibacterial Activity: Preliminary studies suggest it may inhibit bacterial growth through mechanisms involving enzyme inhibition or disruption of cellular processes.

The exact mechanisms of action involve interactions with specific molecular targets, potentially modulating enzyme activities and influencing metabolic pathways.

Physical sample testing spectrum (NMR) of 1004192-86-2

Physical sample testing spectrum (NMR) of 1004192-86-2