3-(tert-butylsulfanyl)-4,4-bis(trifluoromethyl)-4H-pyrazole
TL;DR: 3-(tert-butylsulfanyl)-4,4-bis(trifluoromethyl)-4H-pyrazole (CAS 681850-74-8) is a chemical compound with molecular formula C9H10F6N2S and molecular weight 292.05 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
3-tert-butylsulfanyl-4,4-bis(trifluoromethyl)pyrazole
Also Known As: 3-tert-butylsulfanyl-4,4-bis(trifluoromethyl)pyrazole, 3-(tert-butylsulfanyl)-4,4-bis(trifluoromethyl)-4H-pyrazole, 3-(tert-butylthio)-4,4-bis(trifluoromethyl)-4H-pyrazole, 4H-Pyrazole, 3-tert-butylsulfanyl-4,4-bistrifluoromethyl-, A2931/0123336
| Molecular Formula | C9H10F6N2S |
|---|---|
| Molecular Weight | 292.05 g/mol |
| LogP | 3.5 |
| Topological Polar Surface Area | 50.0 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 9 |
| Rotatable Bonds | 2 |
| Exact Mass | 292.04688 |
| Heavy Atoms | 18 |
| Complexity | 373.0 |
Chemical Identifiers
| CAS Number | 681850-74-8 |
|---|---|
| SMILES | CC(C)(C)SC1=NN=CC1(C(F)(F)F)C(F)(F)F |
| InChIKey | ZPROGTIACCYDPO-UHFFFAOYSA-N |
Product Overview
3-(tert-butylsulfanyl)-4,4-bis(trifluoromethyl)-4H-pyrazole (CAS 681850-74-8), with molecular formula C9H10F6N2S and molecular weight 292.05 g/mol. IUPAC: 3-tert-butylsulfanyl-4,4-bis(trifluoromethyl)pyrazole.
Chemical Property Profile of 3-(tert-butylsulfanyl)-4,4-bis(trifluoromethyl)-4H-pyrazole
Property Insights of 3-(tert-butylsulfanyl)-4,4-bis(trifluoromethyl)-4H-pyrazole
The XLogP value of 3.5 indicates that 3-(tert-butylsulfanyl)-4,4-bis(trifluoromethyl)-4H-pyrazole is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. With a topological polar surface area (TPSA) of 50.0 Ų, 3-(tert-butylsulfanyl)-4,4-bis(trifluoromethyl)-4H-pyrazole exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 3-(tert-butylsulfanyl)-4,4-bis(trifluoromethyl)-4H-pyrazole has 0 hydrogen bond donor(s) and 9 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 3-(tert-butylsulfanyl)-4,4-bis(trifluoromethyl)-4H-pyrazole?
The CAS number of 3-(tert-butylsulfanyl)-4,4-bis(trifluoromethyl)-4H-pyrazole is 681850-74-8.
What is the molecular formula of 3-(tert-butylsulfanyl)-4,4-bis(trifluoromethyl)-4H-pyrazole?
The molecular formula of 3-(tert-butylsulfanyl)-4,4-bis(trifluoromethyl)-4H-pyrazole is C9H10F6N2S.
What is the molecular weight of 3-(tert-butylsulfanyl)-4,4-bis(trifluoromethyl)-4H-pyrazole?
The molecular weight of 3-(tert-butylsulfanyl)-4,4-bis(trifluoromethyl)-4H-pyrazole is 292.05 g/mol.
Where can I buy 3-(tert-butylsulfanyl)-4,4-bis(trifluoromethyl)-4H-pyrazole?
You can request a quote for 3-(tert-butylsulfanyl)-4,4-bis(trifluoromethyl)-4H-pyrazole directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 3-(tert-butylsulfanyl)-4,4-bis(trifluoromethyl)-4H-pyrazole?
Yes, KEHONG BIO provides custom synthesis services for 3-(tert-butylsulfanyl)-4,4-bis(trifluoromethyl)-4H-pyrazole and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.