(3,5,5-trimethyl-4H-pyrazol-3-yl) benzoate
TL;DR: (3,5,5-trimethyl-4H-pyrazol-3-yl) benzoate (CAS 65441-76-1) is a chemical compound with molecular formula C13H16N2O2 and molecular weight 232.12 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
(3,5,5-trimethyl-4H-pyrazol-3-yl) benzoate
Also Known As: (3,5,5-trimethyl-4H-pyrazol-3-yl) benzoate, 3,5,5-Trimethyl-4,5-dihydro-3H-pyrazol-3-yl benzoate
| Molecular Formula | C13H16N2O2 |
|---|---|
| Molecular Weight | 232.12 g/mol |
| LogP | 2.8 |
| Topological Polar Surface Area | 51.0 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 4 |
| Rotatable Bonds | 3 |
| Exact Mass | 232.12119 |
| Heavy Atoms | 17 |
| Complexity | 332.0 |
Chemical Identifiers
| CAS Number | 65441-76-1 |
|---|---|
| SMILES | CC1(CC(N=N1)(C)OC(=O)C2=CC=CC=C2)C |
| InChIKey | MPYSLFFWDAFJDQ-UHFFFAOYSA-N |
Product Overview
(3,5,5-trimethyl-4H-pyrazol-3-yl) benzoate (CAS 65441-76-1), with molecular formula C13H16N2O2 and molecular weight 232.12 g/mol. IUPAC: (3,5,5-trimethyl-4H-pyrazol-3-yl) benzoate.
Chemical Property Profile of (3,5,5-trimethyl-4H-pyrazol-3-yl) benzoate
Property Insights of (3,5,5-trimethyl-4H-pyrazol-3-yl) benzoate
The XLogP value of 2.8 suggests moderate lipophilicity, balancing water solubility and membrane permeability for (3,5,5-trimethyl-4H-pyrazol-3-yl) benzoate. With a topological polar surface area (TPSA) of 51.0 Ų, (3,5,5-trimethyl-4H-pyrazol-3-yl) benzoate exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, (3,5,5-trimethyl-4H-pyrazol-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-4H-pyrazol-3-yl) benzoate?
The CAS number of (3,5,5-trimethyl-4H-pyrazol-3-yl) benzoate is 65441-76-1.
What is the molecular formula of (3,5,5-trimethyl-4H-pyrazol-3-yl) benzoate?
The molecular formula of (3,5,5-trimethyl-4H-pyrazol-3-yl) benzoate is C13H16N2O2.
What is the molecular weight of (3,5,5-trimethyl-4H-pyrazol-3-yl) benzoate?
The molecular weight of (3,5,5-trimethyl-4H-pyrazol-3-yl) benzoate is 232.12 g/mol.
Where can I buy (3,5,5-trimethyl-4H-pyrazol-3-yl) benzoate?
You can request a quote for (3,5,5-trimethyl-4H-pyrazol-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-4H-pyrazol-3-yl) benzoate?
Yes, KEHONG BIO provides custom synthesis services for (3,5,5-trimethyl-4H-pyrazol-3-yl) benzoate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.