Ethyl 1-(tert-butyl)-5-(trifluoromethyl)-1H-pyrazole-4-carboxylate
TL;DR: Ethyl 1-(tert-butyl)-5-(trifluoromethyl)-1H-pyrazole-4-carboxylate (CAS 852691-03-3) is a chemical compound with molecular formula C11H15F3N2O2 and molecular weight 264.11 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
ethyl 1-tert-butyl-5-(trifluoromethyl)pyrazole-4-carboxylate
Also Known As: Ethyl 1-(tert-butyl)-5-(trifluoromethyl)-1H-pyrazole-4-carboxylate, ethyl 1-tert-butyl-5-(trifluoromethyl)pyrazole-4-carboxylate, 0737AF, ethylbutyltrifluoromethylpyrazolecarboxylate, ethyl 1-tert-butyl-5-(trifluoromethyl)-1H-pyrazole-4-carboxylate
| Molecular Formula | C11H15F3N2O2 |
|---|---|
| Molecular Weight | 264.11 g/mol |
| LogP | 2.8336 |
| Topological Polar Surface Area | 44.12 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 3 |
| Rotatable Bonds | 2 |
| Exact Mass | 264.10855 |
| Heavy Atoms | 18 |
| Complexity | 444.1213 |
Chemical Identifiers
| CAS Number | 852691-03-3 |
|---|---|
| SMILES | CCOC(=O)C1=C(N(N=C1)C(C)(C)C)C(F)(F)F |
Product Overview
Ethyl 1-(tert-butyl)-5-(trifluoromethyl)-1H-pyrazole-4-carboxylate (CAS 852691-03-3), with molecular formula C11H15F3N2O2 and molecular weight 264.11 g/mol. IUPAC: ethyl 1-tert-butyl-5-(trifluoromethyl)pyrazole-4-carboxylate.
Chemical Property Profile of Ethyl 1-(tert-butyl)-5-(trifluoromethyl)-1H-pyrazole-4-carboxylate
Property Insights of Ethyl 1-(tert-butyl)-5-(trifluoromethyl)-1H-pyrazole-4-carboxylate
The XLogP value of 2.8336 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Ethyl 1-(tert-butyl)-5-(trifluoromethyl)-1H-pyrazole-4-carboxylate. With a topological polar surface area (TPSA) of 44.12 Ų, Ethyl 1-(tert-butyl)-5-(trifluoromethyl)-1H-pyrazole-4-carboxylate exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, Ethyl 1-(tert-butyl)-5-(trifluoromethyl)-1H-pyrazole-4-carboxylate 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 Ethyl 1-(tert-butyl)-5-(trifluoromethyl)-1H-pyrazole-4-carboxylate?
The CAS number of Ethyl 1-(tert-butyl)-5-(trifluoromethyl)-1H-pyrazole-4-carboxylate is 852691-03-3.
What is the molecular formula of Ethyl 1-(tert-butyl)-5-(trifluoromethyl)-1H-pyrazole-4-carboxylate?
The molecular formula of Ethyl 1-(tert-butyl)-5-(trifluoromethyl)-1H-pyrazole-4-carboxylate is C11H15F3N2O2.
What is the molecular weight of Ethyl 1-(tert-butyl)-5-(trifluoromethyl)-1H-pyrazole-4-carboxylate?
The molecular weight of Ethyl 1-(tert-butyl)-5-(trifluoromethyl)-1H-pyrazole-4-carboxylate is 264.11 g/mol.
Where can I buy Ethyl 1-(tert-butyl)-5-(trifluoromethyl)-1H-pyrazole-4-carboxylate?
You can request a quote for Ethyl 1-(tert-butyl)-5-(trifluoromethyl)-1H-pyrazole-4-carboxylate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Ethyl 1-(tert-butyl)-5-(trifluoromethyl)-1H-pyrazole-4-carboxylate?
Yes, KEHONG BIO provides custom synthesis services for Ethyl 1-(tert-butyl)-5-(trifluoromethyl)-1H-pyrazole-4-carboxylate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.