1-acetyl-3-(3-chloro-2-methylphenyl)-5-(2-methoxyphenyl)-4,6-dioxo-3,5,3a,6a-t etrahydro-2,3,5-triazapentalene
TL;DR: 1-acetyl-3-(3-chloro-2-methylphenyl)-5-(2-methoxyphenyl)-4,6-dioxo-3,5,3a,6a-t etrahydro-2,3,5-triazapentalene (CAS 1009698-94-5) is a chemical compound with molecular formula C21H18ClN3O4 and molecular weight 411.10 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
3-acetyl-1-(3-chloro-2-methylphenyl)-5-(2-methoxyphenyl)-3a,6a-dihydropyrrolo[3,4-c]pyrazole-4,6-dione
Also Known As: 1-acetyl-3-(3-chloro-2-methylphenyl)-5-(2-methoxyphenyl)-4,6-dioxo-3,5,3a,6a-t etrahydro-2,3,5-triazapentalene, 3-acetyl-1-(3-chloro-2-methylphenyl)-5-(2-methoxyphenyl)-1,6a-dihydropyrrolo[3,4-c]pyrazole-4,6(3aH,5H)-dione, 3-acetyl-1-(3-chloro-2-methylphenyl)-5-(2-methoxyphenyl)-3a,6a-dihydropyrrolo[3,4-c]pyrazole-4,6(1H,5H)-dione, 3-acetyl-1-(3-chloro-2-methylphenyl)-5-(2-methoxyphenyl)-3a,6a-dihydropyrrolo[3,4-c]pyrazole-4,6-dione, pyrrolo[3,4-c]pyrazole-4,6(1H,5H)-dione, 3-acetyl-1-(3-chloro-2-methylphenyl)-3a,6a-dihydro-5-(2-methoxyphenyl)-
| Molecular Formula | C21H18ClN3O4 |
|---|---|
| Molecular Weight | 411.10 g/mol |
| LogP | 2.98022 |
| Topological Polar Surface Area | 79.28 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 6 |
| Rotatable Bonds | 4 |
| Exact Mass | 411.09857 |
| Heavy Atoms | 29 |
| Complexity | 1081.346 |
Chemical Identifiers
| CAS Number | 1009698-94-5 |
|---|---|
| SMILES | CC1=C(C=CC=C1Cl)N2C3C(C(=N2)C(=O)C)C(=O)N(C3=O)C4=CC=CC=C4OC |
Product Overview
1-acetyl-3-(3-chloro-2-methylphenyl)-5-(2-methoxyphenyl)-4,6-dioxo-3,5,3a,6a-t etrahydro-2,3,5-triazapentalene (CAS 1009698-94-5), with molecular formula C21H18ClN3O4 and molecular weight 411.10 g/mol. IUPAC: 3-acetyl-1-(3-chloro-2-methylphenyl)-5-(2-methoxyphenyl)-3a,6a-dihydropyrrolo[3,4-c]pyrazole-4,6-dione.
Chemical Property Profile of 1-acetyl-3-(3-chloro-2-methylphenyl)-5-(2-methoxyphenyl)-4,6-dioxo-3,5,3a,6a-t etrahydro-2,3,5-triazapentalene
Property Insights of 1-acetyl-3-(3-chloro-2-methylphenyl)-5-(2-methoxyphenyl)-4,6-dioxo-3,5,3a,6a-t etrahydro-2,3,5-triazapentalene
The XLogP value of 2.98022 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 1-acetyl-3-(3-chloro-2-methylphenyl)-5-(2-methoxyphenyl)-4,6-dioxo-3,5,3a,6a-t etrahydro-2,3,5-triazapentalene. The TPSA of 79.28 Ų falls within the moderate polarity range, balancing permeability and solubility for 1-acetyl-3-(3-chloro-2-methylphenyl)-5-(2-methoxyphenyl)-4,6-dioxo-3,5,3a,6a-t etrahydro-2,3,5-triazapentalene. Following Lipinski's Rule of Five, 1-acetyl-3-(3-chloro-2-methylphenyl)-5-(2-methoxyphenyl)-4,6-dioxo-3,5,3a,6a-t etrahydro-2,3,5-triazapentalene has 0 hydrogen bond donor(s) and 6 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 1-acetyl-3-(3-chloro-2-methylphenyl)-5-(2-methoxyphenyl)-4,6-dioxo-3,5,3a,6a-t etrahydro-2,3,5-triazapentalene?
The CAS number of 1-acetyl-3-(3-chloro-2-methylphenyl)-5-(2-methoxyphenyl)-4,6-dioxo-3,5,3a,6a-t etrahydro-2,3,5-triazapentalene is 1009698-94-5.
What is the molecular formula of 1-acetyl-3-(3-chloro-2-methylphenyl)-5-(2-methoxyphenyl)-4,6-dioxo-3,5,3a,6a-t etrahydro-2,3,5-triazapentalene?
The molecular formula of 1-acetyl-3-(3-chloro-2-methylphenyl)-5-(2-methoxyphenyl)-4,6-dioxo-3,5,3a,6a-t etrahydro-2,3,5-triazapentalene is C21H18ClN3O4.
What is the molecular weight of 1-acetyl-3-(3-chloro-2-methylphenyl)-5-(2-methoxyphenyl)-4,6-dioxo-3,5,3a,6a-t etrahydro-2,3,5-triazapentalene?
The molecular weight of 1-acetyl-3-(3-chloro-2-methylphenyl)-5-(2-methoxyphenyl)-4,6-dioxo-3,5,3a,6a-t etrahydro-2,3,5-triazapentalene is 411.10 g/mol.
Where can I buy 1-acetyl-3-(3-chloro-2-methylphenyl)-5-(2-methoxyphenyl)-4,6-dioxo-3,5,3a,6a-t etrahydro-2,3,5-triazapentalene?
You can request a quote for 1-acetyl-3-(3-chloro-2-methylphenyl)-5-(2-methoxyphenyl)-4,6-dioxo-3,5,3a,6a-t etrahydro-2,3,5-triazapentalene directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 1-acetyl-3-(3-chloro-2-methylphenyl)-5-(2-methoxyphenyl)-4,6-dioxo-3,5,3a,6a-t etrahydro-2,3,5-triazapentalene?
Yes, KEHONG BIO provides custom synthesis services for 1-acetyl-3-(3-chloro-2-methylphenyl)-5-(2-methoxyphenyl)-4,6-dioxo-3,5,3a,6a-t etrahydro-2,3,5-triazapentalene and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.