![1-(2,2-dimethyloxan-4-yl)-3-methyl-4-(4-nitrophenyl)-2,4-dihydropyrazolo[3,4-e][1,4]thiazepin-7-one structure](/static/products/714/714245-93-9.png)
1-(2,2-dimethyloxan-4-yl)-3-methyl-4-(4-nitrophenyl)-2,4-dihydropyrazolo[3,4-e][1,4]thiazepin-7-one
TL;DR: 1-(2,2-dimethyloxan-4-yl)-3-methyl-4-(4-nitrophenyl)-2,4-dihydropyrazolo[3,4-e][1,4]thiazepin-7-one (CAS 714245-93-9) is a chemical compound with molecular formula C20H24N4O4S and molecular weight 416.15 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
1-(2,2-dimethyloxan-4-yl)-3-methyl-4-(4-nitrophenyl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
Also Known As: 1-(2,2-dimethyloxan-4-yl)-3-methyl-4-(4-nitrophenyl)-2,4-dihydropyrazolo[3,4-e][1,4]thiazepin-7-one, 1-(2,2-dimethyltetrahydro-2H-pyran-4-yl)-3-methyl-4-(4-nitrophenyl)-4,6-dihydro-1H-pyrazolo[3,4-e][1,4]thiazepin-7-ol, 1-(2,2-dimethyltetrahydro-2H-pyran-4-yl)-3-methyl-4-(4-nitrophenyl)-6,8-dihydro-1H-pyrazolo[3,4-e][1,4]thiazepin-7(4H)-one
| Molecular Formula | C20H24N4O4S |
|---|---|
| Molecular Weight | 416.15 g/mol |
| LogP | 4.00452 |
| Topological Polar Surface Area | 99.29 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 6 |
| Rotatable Bonds | 3 |
| Exact Mass | 416.15182 |
| Heavy Atoms | 29 |
| Complexity | 954.136 |
Chemical Identifiers
| CAS Number | 714245-93-9 |
|---|---|
| SMILES | CC1=NN(C2=C1C(SCC(=O)N2)C3=CC=C(C=C3)[N+](=O)[O-])C4CCOC(C4)(C)C |
Product Overview
1-(2,2-dimethyloxan-4-yl)-3-methyl-4-(4-nitrophenyl)-2,4-dihydropyrazolo[3,4-e][1,4]thiazepin-7-one (CAS 714245-93-9), with molecular formula C20H24N4O4S and molecular weight 416.15 g/mol. IUPAC: 1-(2,2-dimethyloxan-4-yl)-3-methyl-4-(4-nitrophenyl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one.
Chemical Property Profile of 1-(2,2-dimethyloxan-4-yl)-3-methyl-4-(4-nitrophenyl)-2,4-dihydropyrazolo[3,4-e][1,4]thiazepin-7-one
Property Insights of 1-(2,2-dimethyloxan-4-yl)-3-methyl-4-(4-nitrophenyl)-2,4-dihydropyrazolo[3,4-e][1,4]thiazepin-7-one
The XLogP value of 4.00452 indicates that 1-(2,2-dimethyloxan-4-yl)-3-methyl-4-(4-nitrophenyl)-2,4-dihydropyrazolo[3,4-e][1,4]thiazepin-7-one is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 99.29 Ų falls within the moderate polarity range, balancing permeability and solubility for 1-(2,2-dimethyloxan-4-yl)-3-methyl-4-(4-nitrophenyl)-2,4-dihydropyrazolo[3,4-e][1,4]thiazepin-7-one. Following Lipinski's Rule of Five, 1-(2,2-dimethyloxan-4-yl)-3-methyl-4-(4-nitrophenyl)-2,4-dihydropyrazolo[3,4-e][1,4]thiazepin-7-one has 1 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-(2,2-dimethyloxan-4-yl)-3-methyl-4-(4-nitrophenyl)-2,4-dihydropyrazolo[3,4-e][1,4]thiazepin-7-one?
The CAS number of 1-(2,2-dimethyloxan-4-yl)-3-methyl-4-(4-nitrophenyl)-2,4-dihydropyrazolo[3,4-e][1,4]thiazepin-7-one is 714245-93-9.
What is the molecular formula of 1-(2,2-dimethyloxan-4-yl)-3-methyl-4-(4-nitrophenyl)-2,4-dihydropyrazolo[3,4-e][1,4]thiazepin-7-one?
The molecular formula of 1-(2,2-dimethyloxan-4-yl)-3-methyl-4-(4-nitrophenyl)-2,4-dihydropyrazolo[3,4-e][1,4]thiazepin-7-one is C20H24N4O4S.
What is the molecular weight of 1-(2,2-dimethyloxan-4-yl)-3-methyl-4-(4-nitrophenyl)-2,4-dihydropyrazolo[3,4-e][1,4]thiazepin-7-one?
The molecular weight of 1-(2,2-dimethyloxan-4-yl)-3-methyl-4-(4-nitrophenyl)-2,4-dihydropyrazolo[3,4-e][1,4]thiazepin-7-one is 416.15 g/mol.
Where can I buy 1-(2,2-dimethyloxan-4-yl)-3-methyl-4-(4-nitrophenyl)-2,4-dihydropyrazolo[3,4-e][1,4]thiazepin-7-one?
You can request a quote for 1-(2,2-dimethyloxan-4-yl)-3-methyl-4-(4-nitrophenyl)-2,4-dihydropyrazolo[3,4-e][1,4]thiazepin-7-one directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 1-(2,2-dimethyloxan-4-yl)-3-methyl-4-(4-nitrophenyl)-2,4-dihydropyrazolo[3,4-e][1,4]thiazepin-7-one?
Yes, KEHONG BIO provides custom synthesis services for 1-(2,2-dimethyloxan-4-yl)-3-methyl-4-(4-nitrophenyl)-2,4-dihydropyrazolo[3,4-e][1,4]thiazepin-7-one and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.