BAS 00822697
TL;DR: BAS 00822697 (CAS 318259-31-3) is a chemical compound with molecular formula C20H15N5O3 and molecular weight 373.12 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
2-[(3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl)-(4-nitrophenyl)methyl]propanedinitrile
Also Known As: BAS 00822697, [(3-methyl-5-oxo-1-phenyl-4,5-dihydro-1H-pyrazol-4-yl)(4-nitrophenyl)methyl]propanedinitrile, 2-[(3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl)-(4-nitrophenyl)methyl]propanedinitrile, 2-((3-methyl-5-oxo-1-phenyl-4,5-dihydro-1H-pyrazol-4-yl)(4-nitrophenyl)methyl)malononitrile, 2-[{4-nitrophenyl}(3-methyl-5-oxo-1-phenyl-4,5-dihydro-1H-pyrazol-4-yl)methyl]malononitrile
| Molecular Formula | C20H15N5O3 |
|---|---|
| Molecular Weight | 373.12 g/mol |
| LogP | 3.38066 |
| Topological Polar Surface Area | 123.39 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 6 |
| Rotatable Bonds | 5 |
| Exact Mass | 373.1175 |
| Heavy Atoms | 28 |
| Complexity | 1004.54694 |
Chemical Identifiers
| CAS Number | 318259-31-3 |
|---|---|
| SMILES | CC1=NN(C(=O)C1C(C2=CC=C(C=C2)[N+](=O)[O-])C(C#N)C#N)C3=CC=CC=C3 |
Product Overview
BAS 00822697 (CAS 318259-31-3), with molecular formula C20H15N5O3 and molecular weight 373.12 g/mol. IUPAC: 2-[(3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl)-(4-nitrophenyl)methyl]propanedinitrile.
Chemical Property Profile of BAS 00822697
Property Insights of BAS 00822697
The XLogP value of 3.38066 indicates that BAS 00822697 is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 123.39 Ų falls within the moderate polarity range, balancing permeability and solubility for BAS 00822697. Following Lipinski's Rule of Five, BAS 00822697 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 BAS 00822697?
The CAS number of BAS 00822697 is 318259-31-3.
What is the molecular formula of BAS 00822697?
The molecular formula of BAS 00822697 is C20H15N5O3.
What is the molecular weight of BAS 00822697?
The molecular weight of BAS 00822697 is 373.12 g/mol.
Where can I buy BAS 00822697?
You can request a quote for BAS 00822697 directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for BAS 00822697?
Yes, KEHONG BIO provides custom synthesis services for BAS 00822697 and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.