2,2,2-trinitroethyl 1H-pyrazole-5-carboxylate
TL;DR: 2,2,2-trinitroethyl 1H-pyrazole-5-carboxylate (CAS 6117-57-3) is a chemical compound with molecular formula C6H5N5O8 and molecular weight 275.01 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
2,2,2-trinitroethyl 1H-pyrazole-5-carboxylate
Also Known As: 2,2,2-trinitroethyl 1H-pyrazole-5-carboxylate, 2,2,2-trinitroethyl 2H-pyrazole-3-carboxylate
| Molecular Formula | C6H5N5O8 |
|---|---|
| Molecular Weight | 275.01 g/mol |
| LogP | -0.9496 |
| Topological Polar Surface Area | 184.4 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 9 |
| Rotatable Bonds | 6 |
| Exact Mass | 275.01382 |
| Heavy Atoms | 19 |
| Complexity | 487.70255 |
Chemical Identifiers
| CAS Number | 6117-57-3 |
|---|---|
| SMILES | C1=C(NN=C1)C(=O)OCC([N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-] |
Product Overview
2,2,2-trinitroethyl 1H-pyrazole-5-carboxylate (CAS 6117-57-3), with molecular formula C6H5N5O8 and molecular weight 275.01 g/mol. IUPAC: 2,2,2-trinitroethyl 1H-pyrazole-5-carboxylate.
Chemical Property Profile of 2,2,2-trinitroethyl 1H-pyrazole-5-carboxylate
Property Insights of 2,2,2-trinitroethyl 1H-pyrazole-5-carboxylate
The XLogP value of -0.9496 indicates that 2,2,2-trinitroethyl 1H-pyrazole-5-carboxylate is hydrophilic (water-soluble), making it suitable for aqueous formulations and biological assay applications. The TPSA of 184.4 Ų indicates high polarity, suggesting 2,2,2-trinitroethyl 1H-pyrazole-5-carboxylate may have limited membrane permeability but good aqueous solubility. Following Lipinski's Rule of Five, 2,2,2-trinitroethyl 1H-pyrazole-5-carboxylate has 1 hydrogen bond donor(s) and 9 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 2,2,2-trinitroethyl 1H-pyrazole-5-carboxylate?
The CAS number of 2,2,2-trinitroethyl 1H-pyrazole-5-carboxylate is 6117-57-3.
What is the molecular formula of 2,2,2-trinitroethyl 1H-pyrazole-5-carboxylate?
The molecular formula of 2,2,2-trinitroethyl 1H-pyrazole-5-carboxylate is C6H5N5O8.
What is the molecular weight of 2,2,2-trinitroethyl 1H-pyrazole-5-carboxylate?
The molecular weight of 2,2,2-trinitroethyl 1H-pyrazole-5-carboxylate is 275.01 g/mol.
Where can I buy 2,2,2-trinitroethyl 1H-pyrazole-5-carboxylate?
You can request a quote for 2,2,2-trinitroethyl 1H-pyrazole-5-carboxylate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 2,2,2-trinitroethyl 1H-pyrazole-5-carboxylate?
Yes, KEHONG BIO provides custom synthesis services for 2,2,2-trinitroethyl 1H-pyrazole-5-carboxylate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.