Methyl pyrazol-4-yl thiocyanate
TL;DR: Methyl pyrazol-4-yl thiocyanate (CAS 444319-24-8) is a chemical compound with molecular formula C27H27Cl2N3O6 and molecular weight 559.13 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
methyl (4E)-1-cyclohexyl-4-[[5-[[[2-(3,4-dichloroanilino)-2-oxoacetyl]amino]methyl]furan-2-yl]methylidene]-2-methyl-5-oxopyrrole-3-carboxylate
Also Known As: methyl pyrazol-4-yl thiocyanate, AH-487/15582668, methyl (4E)-1-cyclohexyl-4-[[5-[[[2-(3,4-dichloroanilino)-2-oxoacetyl]amino]methyl]furan-2-yl]methylidene]-2-methyl-5-oxopyrrole-3-carboxylate
| Molecular Formula | C27H27Cl2N3O6 |
|---|---|
| Molecular Weight | 559.13 g/mol |
| LogP | 4.8466 |
| Topological Polar Surface Area | 117.95 Ų |
| Hydrogen Bond Donors | 2 |
| Hydrogen Bond Acceptors | 6 |
| Rotatable Bonds | 6 |
| Exact Mass | 559.1277 |
| Heavy Atoms | 38 |
| Complexity | 1340.0278 |
Chemical Identifiers
| CAS Number | 444319-24-8 |
|---|---|
| SMILES | CC1=C(/C(=C\C2=CC=C(O2)CNC(=O)C(=O)NC3=CC(=C(C=C3)Cl)Cl)/C(=O)N1C4CCCCC4)C(=O)OC |
Product Overview
Methyl pyrazol-4-yl thiocyanate (CAS 444319-24-8), with molecular formula C27H27Cl2N3O6 and molecular weight 559.13 g/mol. IUPAC: methyl (4E)-1-cyclohexyl-4-[[5-[[[2-(3,4-dichloroanilino)-2-oxoacetyl]amino]methyl]furan-2-yl]methylidene]-2-methyl-5-oxopyrrole-3-carboxylate.
Chemical Property Profile of Methyl pyrazol-4-yl thiocyanate
Property Insights of Methyl pyrazol-4-yl thiocyanate
The XLogP value of 4.8466 indicates that Methyl pyrazol-4-yl thiocyanate is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 117.95 Ų falls within the moderate polarity range, balancing permeability and solubility for Methyl pyrazol-4-yl thiocyanate. Following Lipinski's Rule of Five, Methyl pyrazol-4-yl thiocyanate has 2 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 Methyl pyrazol-4-yl thiocyanate?
The CAS number of Methyl pyrazol-4-yl thiocyanate is 444319-24-8.
What is the molecular formula of Methyl pyrazol-4-yl thiocyanate?
The molecular formula of Methyl pyrazol-4-yl thiocyanate is C27H27Cl2N3O6.
What is the molecular weight of Methyl pyrazol-4-yl thiocyanate?
The molecular weight of Methyl pyrazol-4-yl thiocyanate is 559.13 g/mol.
Where can I buy Methyl pyrazol-4-yl thiocyanate?
You can request a quote for Methyl pyrazol-4-yl thiocyanate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Methyl pyrazol-4-yl thiocyanate?
Yes, KEHONG BIO provides custom synthesis services for Methyl pyrazol-4-yl thiocyanate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.