![3-[bis(5-hydroxy-3-methyl-1H-pyrazol-4-yl)methyl]phenyl 4-nitrobenzoate structure](/static/products/879/879477-82-4.png)
3-[bis(5-hydroxy-3-methyl-1H-pyrazol-4-yl)methyl]phenyl 4-nitrobenzoate
TL;DR: 3-[bis(5-hydroxy-3-methyl-1H-pyrazol-4-yl)methyl]phenyl 4-nitrobenzoate (CAS 879477-82-4) is a chemical compound with molecular formula C22H19N5O6 and molecular weight 449.13 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
[3-[bis(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]phenyl] 4-nitrobenzoate
Also Known As: 3-[bis(5-hydroxy-3-methyl-1H-pyrazol-4-yl)methyl]phenyl 4-nitrobenzoate, [3-[bis(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]phenyl] 4-nitrobenzoate, 3-(bis(5-hydroxy-3-methyl-1H-pyrazol-4-yl)methyl)phenyl 4-nitrobenzoate
| Molecular Formula | C22H19N5O6 |
|---|---|
| Molecular Weight | 449.13 g/mol |
| LogP | 2.64384 |
| Topological Polar Surface Area | 166.74 Ų |
| Hydrogen Bond Donors | 4 |
| Hydrogen Bond Acceptors | 6 |
| Rotatable Bonds | 6 |
| Exact Mass | 449.13354 |
| Heavy Atoms | 33 |
| Complexity | 1403.1655 |
Chemical Identifiers
| CAS Number | 879477-82-4 |
|---|---|
| SMILES | CC1=C(C(=O)NN1)C(C2=CC(=CC=C2)OC(=O)C3=CC=C(C=C3)[N+](=O)[O-])C4=C(NNC4=O)C |
Product Overview
3-[bis(5-hydroxy-3-methyl-1H-pyrazol-4-yl)methyl]phenyl 4-nitrobenzoate (CAS 879477-82-4), with molecular formula C22H19N5O6 and molecular weight 449.13 g/mol. IUPAC: [3-[bis(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]phenyl] 4-nitrobenzoate.
Chemical Property Profile of 3-[bis(5-hydroxy-3-methyl-1H-pyrazol-4-yl)methyl]phenyl 4-nitrobenzoate
Property Insights of 3-[bis(5-hydroxy-3-methyl-1H-pyrazol-4-yl)methyl]phenyl 4-nitrobenzoate
The XLogP value of 2.64384 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 3-[bis(5-hydroxy-3-methyl-1H-pyrazol-4-yl)methyl]phenyl 4-nitrobenzoate. The TPSA of 166.74 Ų indicates high polarity, suggesting 3-[bis(5-hydroxy-3-methyl-1H-pyrazol-4-yl)methyl]phenyl 4-nitrobenzoate may have limited membrane permeability but good aqueous solubility. Following Lipinski's Rule of Five, 3-[bis(5-hydroxy-3-methyl-1H-pyrazol-4-yl)methyl]phenyl 4-nitrobenzoate has 4 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 3-[bis(5-hydroxy-3-methyl-1H-pyrazol-4-yl)methyl]phenyl 4-nitrobenzoate?
The CAS number of 3-[bis(5-hydroxy-3-methyl-1H-pyrazol-4-yl)methyl]phenyl 4-nitrobenzoate is 879477-82-4.
What is the molecular formula of 3-[bis(5-hydroxy-3-methyl-1H-pyrazol-4-yl)methyl]phenyl 4-nitrobenzoate?
The molecular formula of 3-[bis(5-hydroxy-3-methyl-1H-pyrazol-4-yl)methyl]phenyl 4-nitrobenzoate is C22H19N5O6.
What is the molecular weight of 3-[bis(5-hydroxy-3-methyl-1H-pyrazol-4-yl)methyl]phenyl 4-nitrobenzoate?
The molecular weight of 3-[bis(5-hydroxy-3-methyl-1H-pyrazol-4-yl)methyl]phenyl 4-nitrobenzoate is 449.13 g/mol.
Where can I buy 3-[bis(5-hydroxy-3-methyl-1H-pyrazol-4-yl)methyl]phenyl 4-nitrobenzoate?
You can request a quote for 3-[bis(5-hydroxy-3-methyl-1H-pyrazol-4-yl)methyl]phenyl 4-nitrobenzoate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 3-[bis(5-hydroxy-3-methyl-1H-pyrazol-4-yl)methyl]phenyl 4-nitrobenzoate?
Yes, KEHONG BIO provides custom synthesis services for 3-[bis(5-hydroxy-3-methyl-1H-pyrazol-4-yl)methyl]phenyl 4-nitrobenzoate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.