![methyl 2-({[4-bromo-5-methyl-3-(trifluoromethyl)-1H-pyrazol-1-yl]acetyl}amino)-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate structure](/static/products/4894/489407-55-8.webp)
methyl 2-({[4-bromo-5-methyl-3-(trifluoromethyl)-1H-pyrazol-1-yl]acetyl}amino)-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate
TL;DR: methyl 2-({[4-bromo-5-methyl-3-(trifluoromethyl)-1H-pyrazol-1-yl]acetyl}amino)-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate (CAS 489407-55-8) is a chemical compound with molecular formula C19H21BrF3N3O3S and molecular weight 507.04 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
methyl 2-[[2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate
Also Known As: methyl 2-({[4-bromo-5-methyl-3-(trifluoromethyl)-1H-pyrazol-1-yl]acetyl}amino)-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate, methyl 2-[[2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate, METHYL 2-({2-[4-BROMO-5-METHYL-3-(TRIFLUOROMETHYL)-1H-PYRAZOL-1-YL]ACETYL}AMINO)-4,5,6,7,8,9-HEXAHYDROCYCLOOCTA[B]THIOPHENE-3-CARBOXYLATE, methyl 2-(2-(4-bromo-5-methyl-3-(trifluoromethyl)-1H-pyrazol-1-yl)acetamido)-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate
| Molecular Formula | C19H21BrF3N3O3S |
|---|---|
| Molecular Weight | 507.04 g/mol |
| LogP | 5.11862 |
| Topological Polar Surface Area | 73.22 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 5 |
| Rotatable Bonds | 4 |
| Exact Mass | 507.0439 |
| Heavy Atoms | 30 |
| Complexity | 968.6067 |
Chemical Identifiers
| CAS Number | 489407-55-8 |
|---|---|
| SMILES | CC1=C(C(=NN1CC(=O)NC2=C(C3=C(S2)CCCCCC3)C(=O)OC)C(F)(F)F)Br |
Product Overview
methyl 2-({[4-bromo-5-methyl-3-(trifluoromethyl)-1H-pyrazol-1-yl]acetyl}amino)-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate (CAS 489407-55-8), with molecular formula C19H21BrF3N3O3S and molecular weight 507.04 g/mol. IUPAC: methyl 2-[[2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate.
Chemical Property Profile of methyl 2-({[4-bromo-5-methyl-3-(trifluoromethyl)-1H-pyrazol-1-yl]acetyl}amino)-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate
Property Insights of methyl 2-({[4-bromo-5-methyl-3-(trifluoromethyl)-1H-pyrazol-1-yl]acetyl}amino)-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate
The XLogP value of 5.11862 indicates that methyl 2-({[4-bromo-5-methyl-3-(trifluoromethyl)-1H-pyrazol-1-yl]acetyl}amino)-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 73.22 Ų falls within the moderate polarity range, balancing permeability and solubility for methyl 2-({[4-bromo-5-methyl-3-(trifluoromethyl)-1H-pyrazol-1-yl]acetyl}amino)-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate. Following Lipinski's Rule of Five, methyl 2-({[4-bromo-5-methyl-3-(trifluoromethyl)-1H-pyrazol-1-yl]acetyl}amino)-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate has 1 hydrogen bond donor(s) and 5 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of methyl 2-({[4-bromo-5-methyl-3-(trifluoromethyl)-1H-pyrazol-1-yl]acetyl}amino)-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate?
The CAS number of methyl 2-({[4-bromo-5-methyl-3-(trifluoromethyl)-1H-pyrazol-1-yl]acetyl}amino)-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate is 489407-55-8.
What is the molecular formula of methyl 2-({[4-bromo-5-methyl-3-(trifluoromethyl)-1H-pyrazol-1-yl]acetyl}amino)-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate?
The molecular formula of methyl 2-({[4-bromo-5-methyl-3-(trifluoromethyl)-1H-pyrazol-1-yl]acetyl}amino)-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate is C19H21BrF3N3O3S.
What is the molecular weight of methyl 2-({[4-bromo-5-methyl-3-(trifluoromethyl)-1H-pyrazol-1-yl]acetyl}amino)-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate?
The molecular weight of methyl 2-({[4-bromo-5-methyl-3-(trifluoromethyl)-1H-pyrazol-1-yl]acetyl}amino)-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate is 507.04 g/mol.
Where can I buy methyl 2-({[4-bromo-5-methyl-3-(trifluoromethyl)-1H-pyrazol-1-yl]acetyl}amino)-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate?
You can request a quote for methyl 2-({[4-bromo-5-methyl-3-(trifluoromethyl)-1H-pyrazol-1-yl]acetyl}amino)-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for methyl 2-({[4-bromo-5-methyl-3-(trifluoromethyl)-1H-pyrazol-1-yl]acetyl}amino)-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate?
Yes, KEHONG BIO provides custom synthesis services for methyl 2-({[4-bromo-5-methyl-3-(trifluoromethyl)-1H-pyrazol-1-yl]acetyl}amino)-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.