![[2-Tert-butyl-5-methyl-4-(2-nitrophenyl)sulfanylpyrazol-3-yl] 3-fluorobenzoate structure](/static/products/851/851127-53-2.png)
[2-Tert-butyl-5-methyl-4-(2-nitrophenyl)sulfanylpyrazol-3-yl] 3-fluorobenzoate
TL;DR: [2-Tert-butyl-5-methyl-4-(2-nitrophenyl)sulfanylpyrazol-3-yl] 3-fluorobenzoate (CAS 851127-53-2) is a chemical compound with molecular formula C21H20FN3O4S and molecular weight 429.12 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
[1-tert-butyl-3-methyl-4-(2-nitrophenyl)sulfanylpyrazol-5-yl] 3-fluorobenzoate
Also Known As: [2-tert-butyl-5-methyl-4-(2-nitrophenyl)sulfanylpyrazol-3-yl] 3-fluorobenzoate, F0569-0596, 1-tert-butyl-3-methyl-4-[(2-nitrophenyl)sulfanyl]-1H-pyrazol-5-yl 3-fluorobenzoate, 1-tert-butyl-3-methyl-4-[(2-nitrophenyl)thio]-1H-pyrazol-5-yl 3-fluorobenzoate, [5-methyl-4-(2-nitrophenyl)sulfanyl-2-tert-butyl-pyrazol-3-yl] 3-fluorobenzoate
| Molecular Formula | C21H20FN3O4S |
|---|---|
| Molecular Weight | 429.12 g/mol |
| LogP | 5.36422 |
| Topological Polar Surface Area | 87.26 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 6 |
| Rotatable Bonds | 5 |
| Exact Mass | 429.11584 |
| Heavy Atoms | 30 |
| Complexity | 1121.6796 |
Chemical Identifiers
| CAS Number | 851127-53-2 |
|---|---|
| SMILES | CC1=NN(C(=C1SC2=CC=CC=C2[N+](=O)[O-])OC(=O)C3=CC(=CC=C3)F)C(C)(C)C |
Product Overview
[2-Tert-butyl-5-methyl-4-(2-nitrophenyl)sulfanylpyrazol-3-yl] 3-fluorobenzoate (CAS 851127-53-2), with molecular formula C21H20FN3O4S and molecular weight 429.12 g/mol. IUPAC: [1-tert-butyl-3-methyl-4-(2-nitrophenyl)sulfanylpyrazol-5-yl] 3-fluorobenzoate.
Chemical Property Profile of [2-Tert-butyl-5-methyl-4-(2-nitrophenyl)sulfanylpyrazol-3-yl] 3-fluorobenzoate
Property Insights of [2-Tert-butyl-5-methyl-4-(2-nitrophenyl)sulfanylpyrazol-3-yl] 3-fluorobenzoate
The XLogP value of 5.36422 indicates that [2-Tert-butyl-5-methyl-4-(2-nitrophenyl)sulfanylpyrazol-3-yl] 3-fluorobenzoate is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 87.26 Ų falls within the moderate polarity range, balancing permeability and solubility for [2-Tert-butyl-5-methyl-4-(2-nitrophenyl)sulfanylpyrazol-3-yl] 3-fluorobenzoate. Following Lipinski's Rule of Five, [2-Tert-butyl-5-methyl-4-(2-nitrophenyl)sulfanylpyrazol-3-yl] 3-fluorobenzoate has 0 hydrogen bond donor(s) and 6 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of [2-Tert-butyl-5-methyl-4-(2-nitrophenyl)sulfanylpyrazol-3-yl] 3-fluorobenzoate?
The CAS number of [2-Tert-butyl-5-methyl-4-(2-nitrophenyl)sulfanylpyrazol-3-yl] 3-fluorobenzoate is 851127-53-2.
What is the molecular formula of [2-Tert-butyl-5-methyl-4-(2-nitrophenyl)sulfanylpyrazol-3-yl] 3-fluorobenzoate?
The molecular formula of [2-Tert-butyl-5-methyl-4-(2-nitrophenyl)sulfanylpyrazol-3-yl] 3-fluorobenzoate is C21H20FN3O4S.
What is the molecular weight of [2-Tert-butyl-5-methyl-4-(2-nitrophenyl)sulfanylpyrazol-3-yl] 3-fluorobenzoate?
The molecular weight of [2-Tert-butyl-5-methyl-4-(2-nitrophenyl)sulfanylpyrazol-3-yl] 3-fluorobenzoate is 429.12 g/mol.
Where can I buy [2-Tert-butyl-5-methyl-4-(2-nitrophenyl)sulfanylpyrazol-3-yl] 3-fluorobenzoate?
You can request a quote for [2-Tert-butyl-5-methyl-4-(2-nitrophenyl)sulfanylpyrazol-3-yl] 3-fluorobenzoate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for [2-Tert-butyl-5-methyl-4-(2-nitrophenyl)sulfanylpyrazol-3-yl] 3-fluorobenzoate?
Yes, KEHONG BIO provides custom synthesis services for [2-Tert-butyl-5-methyl-4-(2-nitrophenyl)sulfanylpyrazol-3-yl] 3-fluorobenzoate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.