1-(2-Chloro-4-fluoro-benzyl)-4-isothiocyanato-3,5-dimethyl-1H-pyrazole
TL;DR: 1-(2-Chloro-4-fluoro-benzyl)-4-isothiocyanato-3,5-dimethyl-1H-pyrazole (CAS 1004193-38-7) is a chemical compound with molecular formula C13H11ClFN3S and molecular weight 295.03464 g/mol, supplied by CoreyChem (Career Henan Chemical Co., Ltd.) with ISO-certified quality and global shipping.
1-[(2-chloro-4-fluorophenyl)methyl]-4-isothiocyanato-3,5-dimethylpyrazole
Also Known As: 1-(2-Chloro-4-fluoro-benzyl)-4-isothiocyanato-3,5-dimethyl-1H-pyrazole, 1-[(2-Chloro-4-fluorophenyl)methyl]-4-isothiocyanato-3,5-dimethyl-1H-pyrazole, 1-[(2-chloro-4-fluorophenyl)methyl]-4-isothiocyanato-3,5-dimethylpyrazole, 1-(2-chloro-4-fluorobenzyl)-4-isothiocyanato-3,5-dimethyl-1H-pyrazole, 1-[(2-chloro-4-fluoro-phenyl)methyl]-4-isothiocyanato-3,5-dimethyl-pyrazole
Technical Specifications
| Molecular Formula | C13H11ClFN3S |
| Molecular Weight | 295.03464 g/mol |
| XLogP | 4.8 |
| Topological Polar Surface Area (TPSA) | 62.3 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 4 |
| Rotatable Bonds | 3 |
| Exact Mass | 295.03464 Da |
| Heavy Atoms | 19 |
| Complexity | 364.0 |
| SMILES | CC1=C(C(=NN1CC2=C(C=C(C=C2)F)Cl)C)N=C=S |
| InChIKey | NGAMAYRKUNYTSQ-UHFFFAOYSA-N |
Chemical Property Profile of 1-(2-Chloro-4-fluoro-benzyl)-4-isothiocyanato-3,5-dimethyl-1H-pyrazole
Property Insights of 1-(2-Chloro-4-fluoro-benzyl)-4-isothiocyanato-3,5-dimethyl-1H-pyrazole
The XLogP value of 4.8 indicates that 1-(2-Chloro-4-fluoro-benzyl)-4-isothiocyanato-3,5-dimethyl-1H-pyrazole is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 62.3 Ų falls within the moderate polarity range, balancing permeability and solubility for 1-(2-Chloro-4-fluoro-benzyl)-4-isothiocyanato-3,5-dimethyl-1H-pyrazole. Following Lipinski's Rule of Five, 1-(2-Chloro-4-fluoro-benzyl)-4-isothiocyanato-3,5-dimethyl-1H-pyrazole has 0 hydrogen bond donor(s) and 4 hydrogen bond acceptor(s), all within the drug-like range, suggesting favorable oral bioavailability potential.
Frequently Asked Questions
What is the CAS number of 1-(2-Chloro-4-fluoro-benzyl)-4-isothiocyanato-3,5-dimethyl-1H-pyrazole?
The CAS number of 1-(2-Chloro-4-fluoro-benzyl)-4-isothiocyanato-3,5-dimethyl-1H-pyrazole is 1004193-38-7.
What is the molecular formula of 1-(2-Chloro-4-fluoro-benzyl)-4-isothiocyanato-3,5-dimethyl-1H-pyrazole?
The molecular formula of 1-(2-Chloro-4-fluoro-benzyl)-4-isothiocyanato-3,5-dimethyl-1H-pyrazole is C13H11ClFN3S.
What is the molecular weight of 1-(2-Chloro-4-fluoro-benzyl)-4-isothiocyanato-3,5-dimethyl-1H-pyrazole?
The molecular weight of 1-(2-Chloro-4-fluoro-benzyl)-4-isothiocyanato-3,5-dimethyl-1H-pyrazole is 295.03464 g/mol.
Where can I buy 1-(2-Chloro-4-fluoro-benzyl)-4-isothiocyanato-3,5-dimethyl-1H-pyrazole?
You can request a quote for 1-(2-Chloro-4-fluoro-benzyl)-4-isothiocyanato-3,5-dimethyl-1H-pyrazole directly from CoreyChem. Contact us or email [email protected] for pricing and availability.
Does CoreyChem offer custom synthesis for 1-(2-Chloro-4-fluoro-benzyl)-4-isothiocyanato-3,5-dimethyl-1H-pyrazole?
Yes, CoreyChem provides custom synthesis services for 1-(2-Chloro-4-fluoro-benzyl)-4-isothiocyanato-3,5-dimethyl-1H-pyrazole and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.