(3,5,5-trimethyl-4H-pyrazol-3-yl) 4-fluorobenzoate
TL;DR: (3,5,5-trimethyl-4H-pyrazol-3-yl) 4-fluorobenzoate (CAS 65441-80-7) is a chemical compound with molecular formula C13H15FN2O2 and molecular weight 250.11 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) 4-fluorobenzoate
Also Known As: (3,5,5-trimethyl-4H-pyrazol-3-yl) 4-fluorobenzoate, 3,5,5-Trimethyl-4,5-dihydro-3H-pyrazol-3-yl 4-fluorobenzoate
| Molecular Formula | C13H15FN2O2 |
|---|---|
| Molecular Weight | 250.11 g/mol |
| LogP | 2.9 |
| Topological Polar Surface Area | 51.0 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 5 |
| Rotatable Bonds | 3 |
| Exact Mass | 250.11176 |
| Heavy Atoms | 18 |
| Complexity | 362.0 |
Chemical Identifiers
| CAS Number | 65441-80-7 |
|---|---|
| SMILES | CC1(CC(N=N1)(C)OC(=O)C2=CC=C(C=C2)F)C |
| InChIKey | IDNLBQHBHUWHFP-UHFFFAOYSA-N |
Product Overview
(3,5,5-trimethyl-4H-pyrazol-3-yl) 4-fluorobenzoate (CAS 65441-80-7), with molecular formula C13H15FN2O2 and molecular weight 250.11 g/mol. IUPAC: (3,5,5-trimethyl-4H-pyrazol-3-yl) 4-fluorobenzoate.
Chemical Property Profile of (3,5,5-trimethyl-4H-pyrazol-3-yl) 4-fluorobenzoate
Property Insights of (3,5,5-trimethyl-4H-pyrazol-3-yl) 4-fluorobenzoate
The XLogP value of 2.9 suggests moderate lipophilicity, balancing water solubility and membrane permeability for (3,5,5-trimethyl-4H-pyrazol-3-yl) 4-fluorobenzoate. With a topological polar surface area (TPSA) of 51.0 Ų, (3,5,5-trimethyl-4H-pyrazol-3-yl) 4-fluorobenzoate exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, (3,5,5-trimethyl-4H-pyrazol-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-4H-pyrazol-3-yl) 4-fluorobenzoate?
The CAS number of (3,5,5-trimethyl-4H-pyrazol-3-yl) 4-fluorobenzoate is 65441-80-7.
What is the molecular formula of (3,5,5-trimethyl-4H-pyrazol-3-yl) 4-fluorobenzoate?
The molecular formula of (3,5,5-trimethyl-4H-pyrazol-3-yl) 4-fluorobenzoate is C13H15FN2O2.
What is the molecular weight of (3,5,5-trimethyl-4H-pyrazol-3-yl) 4-fluorobenzoate?
The molecular weight of (3,5,5-trimethyl-4H-pyrazol-3-yl) 4-fluorobenzoate is 250.11 g/mol.
Where can I buy (3,5,5-trimethyl-4H-pyrazol-3-yl) 4-fluorobenzoate?
You can request a quote for (3,5,5-trimethyl-4H-pyrazol-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-4H-pyrazol-3-yl) 4-fluorobenzoate?
Yes, KEHONG BIO provides custom synthesis services for (3,5,5-trimethyl-4H-pyrazol-3-yl) 4-fluorobenzoate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.