1-(4-Fluoro-benzyl)-4-isothiocyanato-1H-pyrazole
TL;DR: 1-(4-Fluoro-benzyl)-4-isothiocyanato-1H-pyrazole (CAS 1004193-48-9) is a chemical compound with molecular formula C11H8FN3S and molecular weight 233.04 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
1-[(4-fluorophenyl)methyl]-4-isothiocyanatopyrazole
Also Known As: 1-(4-Fluoro-benzyl)-4-isothiocyanato-1H-pyrazole, 1-(4-fluorobenzyl)-4-isothiocyanato-1H-pyrazole, 1-[(4-Fluorophenyl)methyl]-4-isothiocyanato-1H-pyrazole, 1-[(4-fluorophenyl)methyl]-4-isothiocyanatopyrazole, 1-[(4-fluorophenyl)methyl]-4-isothiocyanato-pyrazole
| Molecular Formula | C11H8FN3S |
|---|---|
| Molecular Weight | 233.04 g/mol |
| LogP | 2.8048 |
| Topological Polar Surface Area | 30.18 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 3 |
| Rotatable Bonds | 3 |
| Exact Mass | 233.0423 |
| Heavy Atoms | 16 |
| Complexity | 526.4176 |
Chemical Identifiers
| CAS Number | 1004193-48-9 |
|---|---|
| SMILES | C1=CC(=CC=C1CN2C=C(C=N2)N=C=S)F |
Product Overview
1-(4-Fluoro-benzyl)-4-isothiocyanato-1H-pyrazole (CAS 1004193-48-9), with molecular formula C11H8FN3S and molecular weight 233.04 g/mol. IUPAC: 1-[(4-fluorophenyl)methyl]-4-isothiocyanatopyrazole.
Chemical Property Profile of 1-(4-Fluoro-benzyl)-4-isothiocyanato-1H-pyrazole
Property Insights of 1-(4-Fluoro-benzyl)-4-isothiocyanato-1H-pyrazole
The XLogP value of 2.8048 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 1-(4-Fluoro-benzyl)-4-isothiocyanato-1H-pyrazole. With a topological polar surface area (TPSA) of 30.18 Ų, 1-(4-Fluoro-benzyl)-4-isothiocyanato-1H-pyrazole exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 1-(4-Fluoro-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
Frequently Asked Questions
What is the CAS number of 1-(4-Fluoro-benzyl)-4-isothiocyanato-1H-pyrazole?
The CAS number of 1-(4-Fluoro-benzyl)-4-isothiocyanato-1H-pyrazole is 1004193-48-9.
What is the molecular formula of 1-(4-Fluoro-benzyl)-4-isothiocyanato-1H-pyrazole?
The molecular formula of 1-(4-Fluoro-benzyl)-4-isothiocyanato-1H-pyrazole is C11H8FN3S.
What is the molecular weight of 1-(4-Fluoro-benzyl)-4-isothiocyanato-1H-pyrazole?
The molecular weight of 1-(4-Fluoro-benzyl)-4-isothiocyanato-1H-pyrazole is 233.04 g/mol.
Where can I buy 1-(4-Fluoro-benzyl)-4-isothiocyanato-1H-pyrazole?
You can request a quote for 1-(4-Fluoro-benzyl)-4-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 1-(4-Fluoro-benzyl)-4-isothiocyanato-1H-pyrazole?
Yes, KEHONG BIO provides custom synthesis services for 1-(4-Fluoro-benzyl)-4-isothiocyanato-1H-pyrazole and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.