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 295.03 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
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
| Molecular Formula | C13H11ClFN3S |
|---|---|
| Molecular Weight | 295.03 g/mol |
| LogP | 4.07504 |
| Topological Polar Surface Area | 30.18 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 3 |
| Rotatable Bonds | 3 |
| Exact Mass | 295.03464 |
| Heavy Atoms | 19 |
| Complexity | 674.7681 |
Chemical Identifiers
| CAS Number | 1004193-38-7 |
|---|---|
| SMILES | CC1=C(C(=NN1CC2=C(C=C(C=C2)F)Cl)C)N=C=S |
Product Overview
1-(2-Chloro-4-fluoro-benzyl)-4-isothiocyanato-3,5-dimethyl-1H-pyrazole (CAS 1004193-38-7), with molecular formula C13H11ClFN3S and molecular weight 295.03 g/mol. IUPAC: 1-[(2-chloro-4-fluorophenyl)methyl]-4-isothiocyanato-3,5-dimethylpyrazole.
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 4.07504 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. With a topological polar surface area (TPSA) of 30.18 Ų, 1-(2-Chloro-4-fluoro-benzyl)-4-isothiocyanato-3,5-dimethyl-1H-pyrazole exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. 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 3 hydrogen bond acceptor(s), all within the drug-like range, suggesting favorable oral bioavailability potential.
Frequently Asked Questions
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 295.03 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 KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 1-(2-Chloro-4-fluoro-benzyl)-4-isothiocyanato-3,5-dimethyl-1H-pyrazole?
Yes, KEHONG BIO 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.