(3,5,5-trimethyl-1-oxido-4H-pyrazol-1-ium-3-yl) 4-nitrobenzoate
TL;DR: (3,5,5-trimethyl-1-oxido-4H-pyrazol-1-ium-3-yl) 4-nitrobenzoate (CAS 65441-90-9) is a chemical compound with molecular formula C13H15N3O5 and molecular weight 293.10 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
(3,5,5-trimethyl-1-oxido-4H-pyrazol-1-ium-3-yl) 4-nitrobenzoate
Also Known As: (3,5,5-trimethyl-1-oxido-4H-pyrazol-1-ium-3-yl) 4-nitrobenzoate, 3,5,5-Trimethyl-1-oxo-4,5-dihydro-3H-1lambda~5~-pyrazol-3-yl 4-nitrobenzoate
| Molecular Formula | C13H15N3O5 |
|---|---|
| Molecular Weight | 293.10 g/mol |
| LogP | 2.1 |
| Topological Polar Surface Area | 113.0 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 6 |
| Rotatable Bonds | 3 |
| Exact Mass | 293.10117 |
| Heavy Atoms | 21 |
| Complexity | 477.0 |
Chemical Identifiers
| CAS Number | 65441-90-9 |
|---|---|
| SMILES | CC1(CC(N=[N+]1[O-])(C)OC(=O)C2=CC=C(C=C2)[N+](=O)[O-])C |
| InChIKey | APKADHZFJWUMNB-UHFFFAOYSA-N |
Product Overview
(3,5,5-trimethyl-1-oxido-4H-pyrazol-1-ium-3-yl) 4-nitrobenzoate (CAS 65441-90-9), with molecular formula C13H15N3O5 and molecular weight 293.10 g/mol. IUPAC: (3,5,5-trimethyl-1-oxido-4H-pyrazol-1-ium-3-yl) 4-nitrobenzoate.
Chemical Property Profile of (3,5,5-trimethyl-1-oxido-4H-pyrazol-1-ium-3-yl) 4-nitrobenzoate
Property Insights of (3,5,5-trimethyl-1-oxido-4H-pyrazol-1-ium-3-yl) 4-nitrobenzoate
The XLogP value of 2.1 suggests moderate lipophilicity, balancing water solubility and membrane permeability for (3,5,5-trimethyl-1-oxido-4H-pyrazol-1-ium-3-yl) 4-nitrobenzoate. The TPSA of 113.0 Ų falls within the moderate polarity range, balancing permeability and solubility for (3,5,5-trimethyl-1-oxido-4H-pyrazol-1-ium-3-yl) 4-nitrobenzoate. Following Lipinski's Rule of Five, (3,5,5-trimethyl-1-oxido-4H-pyrazol-1-ium-3-yl) 4-nitrobenzoate has 0 hydrogen bond donor(s) and 6 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-1-oxido-4H-pyrazol-1-ium-3-yl) 4-nitrobenzoate?
The CAS number of (3,5,5-trimethyl-1-oxido-4H-pyrazol-1-ium-3-yl) 4-nitrobenzoate is 65441-90-9.
What is the molecular formula of (3,5,5-trimethyl-1-oxido-4H-pyrazol-1-ium-3-yl) 4-nitrobenzoate?
The molecular formula of (3,5,5-trimethyl-1-oxido-4H-pyrazol-1-ium-3-yl) 4-nitrobenzoate is C13H15N3O5.
What is the molecular weight of (3,5,5-trimethyl-1-oxido-4H-pyrazol-1-ium-3-yl) 4-nitrobenzoate?
The molecular weight of (3,5,5-trimethyl-1-oxido-4H-pyrazol-1-ium-3-yl) 4-nitrobenzoate is 293.10 g/mol.
Where can I buy (3,5,5-trimethyl-1-oxido-4H-pyrazol-1-ium-3-yl) 4-nitrobenzoate?
You can request a quote for (3,5,5-trimethyl-1-oxido-4H-pyrazol-1-ium-3-yl) 4-nitrobenzoate 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-1-oxido-4H-pyrazol-1-ium-3-yl) 4-nitrobenzoate?
Yes, KEHONG BIO provides custom synthesis services for (3,5,5-trimethyl-1-oxido-4H-pyrazol-1-ium-3-yl) 4-nitrobenzoate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.