(3,5,5-trimethyl-2-oxido-4H-pyrazol-2-ium-3-yl) 4-fluorobenzoate
TL;DR: (3,5,5-trimethyl-2-oxido-4H-pyrazol-2-ium-3-yl) 4-fluorobenzoate (CAS 65441-96-5) is a chemical compound with molecular formula C13H15FN2O3 and molecular weight 266.11 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
(3,5,5-trimethyl-2-oxido-4H-pyrazol-2-ium-3-yl) 4-fluorobenzoate
Also Known As: (3,5,5-trimethyl-2-oxido-4H-pyrazol-2-ium-3-yl) 4-fluorobenzoate, 3,5,5-Trimethyl-2-oxo-4,5-dihydro-3H-2lambda~5~-pyrazol-3-yl 4-fluorobenzoate
| Molecular Formula | C13H15FN2O3 |
|---|---|
| Molecular Weight | 266.11 g/mol |
| LogP | 2.4 |
| Topological Polar Surface Area | 67.4 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 5 |
| Rotatable Bonds | 3 |
| Exact Mass | 266.10666 |
| Heavy Atoms | 19 |
| Complexity | 403.0 |
Chemical Identifiers
| CAS Number | 65441-96-5 |
|---|---|
| SMILES | CC1(CC([N+](=N1)[O-])(C)OC(=O)C2=CC=C(C=C2)F)C |
| InChIKey | LLOVUJXCXOCVMF-UHFFFAOYSA-N |
Product Overview
(3,5,5-trimethyl-2-oxido-4H-pyrazol-2-ium-3-yl) 4-fluorobenzoate (CAS 65441-96-5), with molecular formula C13H15FN2O3 and molecular weight 266.11 g/mol. IUPAC: (3,5,5-trimethyl-2-oxido-4H-pyrazol-2-ium-3-yl) 4-fluorobenzoate.
Chemical Property Profile of (3,5,5-trimethyl-2-oxido-4H-pyrazol-2-ium-3-yl) 4-fluorobenzoate
Property Insights of (3,5,5-trimethyl-2-oxido-4H-pyrazol-2-ium-3-yl) 4-fluorobenzoate
The XLogP value of 2.4 suggests moderate lipophilicity, balancing water solubility and membrane permeability for (3,5,5-trimethyl-2-oxido-4H-pyrazol-2-ium-3-yl) 4-fluorobenzoate. The TPSA of 67.4 Ų falls within the moderate polarity range, balancing permeability and solubility for (3,5,5-trimethyl-2-oxido-4H-pyrazol-2-ium-3-yl) 4-fluorobenzoate. Following Lipinski's Rule of Five, (3,5,5-trimethyl-2-oxido-4H-pyrazol-2-ium-3-yl) 4-fluorobenzoate has 0 hydrogen bond donor(s) and 5 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 (3,5,5-trimethyl-2-oxido-4H-pyrazol-2-ium-3-yl) 4-fluorobenzoate?
The CAS number of (3,5,5-trimethyl-2-oxido-4H-pyrazol-2-ium-3-yl) 4-fluorobenzoate is 65441-96-5.
What is the molecular formula of (3,5,5-trimethyl-2-oxido-4H-pyrazol-2-ium-3-yl) 4-fluorobenzoate?
The molecular formula of (3,5,5-trimethyl-2-oxido-4H-pyrazol-2-ium-3-yl) 4-fluorobenzoate is C13H15FN2O3.
What is the molecular weight of (3,5,5-trimethyl-2-oxido-4H-pyrazol-2-ium-3-yl) 4-fluorobenzoate?
The molecular weight of (3,5,5-trimethyl-2-oxido-4H-pyrazol-2-ium-3-yl) 4-fluorobenzoate is 266.11 g/mol.
Where can I buy (3,5,5-trimethyl-2-oxido-4H-pyrazol-2-ium-3-yl) 4-fluorobenzoate?
You can request a quote for (3,5,5-trimethyl-2-oxido-4H-pyrazol-2-ium-3-yl) 4-fluorobenzoate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for (3,5,5-trimethyl-2-oxido-4H-pyrazol-2-ium-3-yl) 4-fluorobenzoate?
Yes, KEHONG BIO provides custom synthesis services for (3,5,5-trimethyl-2-oxido-4H-pyrazol-2-ium-3-yl) 4-fluorobenzoate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.