(3,5,5-trimethyl-2-oxido-4H-pyrazol-2-ium-3-yl) benzoate
TL;DR: (3,5,5-trimethyl-2-oxido-4H-pyrazol-2-ium-3-yl) benzoate (CAS 65441-91-0) is a chemical compound with molecular formula C13H16N2O3 and molecular weight 248.12 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) benzoate
Also Known As: (3,5,5-trimethyl-2-oxido-4H-pyrazol-2-ium-3-yl) benzoate, 3,5,5-Trimethyl-2-oxo-4,5-dihydro-3H-2lambda~5~-pyrazol-3-yl benzoate
| Molecular Formula | C13H16N2O3 |
|---|---|
| Molecular Weight | 248.12 g/mol |
| LogP | 2.3 |
| Topological Polar Surface Area | 67.4 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 4 |
| Rotatable Bonds | 3 |
| Exact Mass | 248.11609 |
| Heavy Atoms | 18 |
| Complexity | 372.0 |
Chemical Identifiers
| CAS Number | 65441-91-0 |
|---|---|
| SMILES | CC1(CC([N+](=N1)[O-])(C)OC(=O)C2=CC=CC=C2)C |
| InChIKey | CMPXPCNRLQKVJF-UHFFFAOYSA-N |
Product Overview
(3,5,5-trimethyl-2-oxido-4H-pyrazol-2-ium-3-yl) benzoate (CAS 65441-91-0), with molecular formula C13H16N2O3 and molecular weight 248.12 g/mol. IUPAC: (3,5,5-trimethyl-2-oxido-4H-pyrazol-2-ium-3-yl) benzoate.
Chemical Property Profile of (3,5,5-trimethyl-2-oxido-4H-pyrazol-2-ium-3-yl) benzoate
Property Insights of (3,5,5-trimethyl-2-oxido-4H-pyrazol-2-ium-3-yl) benzoate
The XLogP value of 2.3 suggests moderate lipophilicity, balancing water solubility and membrane permeability for (3,5,5-trimethyl-2-oxido-4H-pyrazol-2-ium-3-yl) benzoate. 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) benzoate. Following Lipinski's Rule of Five, (3,5,5-trimethyl-2-oxido-4H-pyrazol-2-ium-3-yl) benzoate has 0 hydrogen bond donor(s) and 4 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) benzoate?
The CAS number of (3,5,5-trimethyl-2-oxido-4H-pyrazol-2-ium-3-yl) benzoate is 65441-91-0.
What is the molecular formula of (3,5,5-trimethyl-2-oxido-4H-pyrazol-2-ium-3-yl) benzoate?
The molecular formula of (3,5,5-trimethyl-2-oxido-4H-pyrazol-2-ium-3-yl) benzoate is C13H16N2O3.
What is the molecular weight of (3,5,5-trimethyl-2-oxido-4H-pyrazol-2-ium-3-yl) benzoate?
The molecular weight of (3,5,5-trimethyl-2-oxido-4H-pyrazol-2-ium-3-yl) benzoate is 248.12 g/mol.
Where can I buy (3,5,5-trimethyl-2-oxido-4H-pyrazol-2-ium-3-yl) benzoate?
You can request a quote for (3,5,5-trimethyl-2-oxido-4H-pyrazol-2-ium-3-yl) benzoate 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) benzoate?
Yes, KEHONG BIO provides custom synthesis services for (3,5,5-trimethyl-2-oxido-4H-pyrazol-2-ium-3-yl) benzoate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.