1-(4-Chloro-benzyl)-4-isothiocyanato-1H-pyrazole
TL;DR: 1-(4-Chloro-benzyl)-4-isothiocyanato-1H-pyrazole (CAS 1004193-52-5) is a chemical compound with molecular formula C11H8ClN3S and molecular weight 249.01274 g/mol, supplied by CoreyChem (Career Henan Chemical Co., Ltd.) with ISO-certified quality and global shipping.
1-[(4-chlorophenyl)methyl]-4-isothiocyanatopyrazole
Also Known As: 1-(4-Chloro-benzyl)-4-isothiocyanato-1H-pyrazole, 1-[(4-Chlorophenyl)methyl]-4-isothiocyanato-1H-pyrazole, 1-[(4-chlorophenyl)methyl]-4-isothiocyanatopyrazole, 1-(4-chlorobenzyl)-4-isothiocyanato-1H-pyrazole, 1-[(4-chlorophenyl)methyl]pyrazol-4-isothiocyanate
Technical Specifications
| Molecular Formula | C11H8ClN3S |
| Molecular Weight | 249.01274 g/mol |
| XLogP | 3.9 |
| Topological Polar Surface Area (TPSA) | 62.3 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 3 |
| Rotatable Bonds | 3 |
| Exact Mass | 249.01274 Da |
| Heavy Atoms | 16 |
| Complexity | 272.0 |
| SMILES | C1=CC(=CC=C1CN2C=C(C=N2)N=C=S)Cl |
| InChIKey | NANPICMJAIPQIY-UHFFFAOYSA-N |
Chemical Property Profile of 1-(4-Chloro-benzyl)-4-isothiocyanato-1H-pyrazole
Property Insights of 1-(4-Chloro-benzyl)-4-isothiocyanato-1H-pyrazole
The XLogP value of 3.9 indicates that 1-(4-Chloro-benzyl)-4-isothiocyanato-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-(4-Chloro-benzyl)-4-isothiocyanato-1H-pyrazole. Following Lipinski's Rule of Five, 1-(4-Chloro-benzyl)-4-isothiocyanato-1H-pyrazole has 0 hydrogen bond donor(s) and 3 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-(4-Chloro-benzyl)-4-isothiocyanato-1H-pyrazole?
The CAS number of 1-(4-Chloro-benzyl)-4-isothiocyanato-1H-pyrazole is 1004193-52-5.
What is the molecular formula of 1-(4-Chloro-benzyl)-4-isothiocyanato-1H-pyrazole?
The molecular formula of 1-(4-Chloro-benzyl)-4-isothiocyanato-1H-pyrazole is C11H8ClN3S.
What is the molecular weight of 1-(4-Chloro-benzyl)-4-isothiocyanato-1H-pyrazole?
The molecular weight of 1-(4-Chloro-benzyl)-4-isothiocyanato-1H-pyrazole is 249.01274 g/mol.
Where can I buy 1-(4-Chloro-benzyl)-4-isothiocyanato-1H-pyrazole?
You can request a quote for 1-(4-Chloro-benzyl)-4-isothiocyanato-1H-pyrazole directly from CoreyChem. Contact us or email [email protected] for pricing and availability.
Does CoreyChem offer custom synthesis for 1-(4-Chloro-benzyl)-4-isothiocyanato-1H-pyrazole?
Yes, CoreyChem provides custom synthesis services for 1-(4-Chloro-benzyl)-4-isothiocyanato-1H-pyrazole and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.