4-bromo-1-(2-chloro-6-fluorobenzyl)-3-isothiocyanato-1H-pyrazole
TL;DR: 4-bromo-1-(2-chloro-6-fluorobenzyl)-3-isothiocyanato-1H-pyrazole (CAS 1004194-69-7) is a chemical compound with molecular formula C11H6BrClFN3S and molecular weight 344.91 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
4-bromo-1-[(2-chloro-6-fluorophenyl)methyl]-3-isothiocyanatopyrazole
Also Known As: 4-bromo-1-(2-chloro-6-fluorobenzyl)-3-isothiocyanato-1H-pyrazole, 4-Bromo-1-(2-chloro-6-fluoro-benzyl)-3-isothiocyanato-1H-pyrazole, 4-bromo-1-[(2-chloro-6-fluorophenyl)methyl]-3-isothiocyanato-1h-pyrazole, 4-bromo-1-[(2-chloro-6-fluorophenyl)methyl]-3-isothiocyanatopyrazole, 4-bromo-1-[(2-chloro-6-fluoro-phenyl)methyl]-3-isothiocyanato-pyrazole
| Molecular Formula | C11H6BrClFN3S |
|---|---|
| Molecular Weight | 344.91 g/mol |
| LogP | 4.2207 |
| Topological Polar Surface Area | 30.18 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 3 |
| Rotatable Bonds | 3 |
| Exact Mass | 344.91385 |
| Heavy Atoms | 18 |
| Complexity | 616.96375 |
Chemical Identifiers
| CAS Number | 1004194-69-7 |
|---|---|
| SMILES | C1=CC(=C(C(=C1)Cl)CN2C=C(C(=N2)N=C=S)Br)F |
Product Overview
4-bromo-1-(2-chloro-6-fluorobenzyl)-3-isothiocyanato-1H-pyrazole (CAS 1004194-69-7), with molecular formula C11H6BrClFN3S and molecular weight 344.91 g/mol. IUPAC: 4-bromo-1-[(2-chloro-6-fluorophenyl)methyl]-3-isothiocyanatopyrazole.
Chemical Property Profile of 4-bromo-1-(2-chloro-6-fluorobenzyl)-3-isothiocyanato-1H-pyrazole
Property Insights of 4-bromo-1-(2-chloro-6-fluorobenzyl)-3-isothiocyanato-1H-pyrazole
The XLogP value of 4.2207 indicates that 4-bromo-1-(2-chloro-6-fluorobenzyl)-3-isothiocyanato-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, 4-bromo-1-(2-chloro-6-fluorobenzyl)-3-isothiocyanato-1H-pyrazole exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 4-bromo-1-(2-chloro-6-fluorobenzyl)-3-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
Frequently Asked Questions
What is the CAS number of 4-bromo-1-(2-chloro-6-fluorobenzyl)-3-isothiocyanato-1H-pyrazole?
The CAS number of 4-bromo-1-(2-chloro-6-fluorobenzyl)-3-isothiocyanato-1H-pyrazole is 1004194-69-7.
What is the molecular formula of 4-bromo-1-(2-chloro-6-fluorobenzyl)-3-isothiocyanato-1H-pyrazole?
The molecular formula of 4-bromo-1-(2-chloro-6-fluorobenzyl)-3-isothiocyanato-1H-pyrazole is C11H6BrClFN3S.
What is the molecular weight of 4-bromo-1-(2-chloro-6-fluorobenzyl)-3-isothiocyanato-1H-pyrazole?
The molecular weight of 4-bromo-1-(2-chloro-6-fluorobenzyl)-3-isothiocyanato-1H-pyrazole is 344.91 g/mol.
Where can I buy 4-bromo-1-(2-chloro-6-fluorobenzyl)-3-isothiocyanato-1H-pyrazole?
You can request a quote for 4-bromo-1-(2-chloro-6-fluorobenzyl)-3-isothiocyanato-1H-pyrazole directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 4-bromo-1-(2-chloro-6-fluorobenzyl)-3-isothiocyanato-1H-pyrazole?
Yes, KEHONG BIO provides custom synthesis services for 4-bromo-1-(2-chloro-6-fluorobenzyl)-3-isothiocyanato-1H-pyrazole and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.