1-({4-nitro-1-methyl-1H-pyrazol-3-yl}carbonyl)azepane
TL;DR: 1-({4-nitro-1-methyl-1H-pyrazol-3-yl}carbonyl)azepane (CAS 512827-04-2) is a chemical compound with molecular formula C11H16N4O3 and molecular weight 252.12 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
azepan-1-yl-(1-methyl-4-nitropyrazol-3-yl)methanone
Also Known As: 1-({4-nitro-1-methyl-1H-pyrazol-3-yl}carbonyl)azepane, azepan-1-yl-(1-methyl-4-nitropyrazol-3-yl)methanone, azaperhydroepinyl 1-methyl-4-nitropyrazol-3-yl ketone, 1-AZEPANYL(1-METHYL-4-NITRO-1H-PYRAZOL-3-YL)METHANONE
| Molecular Formula | C11H16N4O3 |
|---|---|
| Molecular Weight | 252.12 g/mol |
| LogP | 1.3445 |
| Topological Polar Surface Area | 81.27 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 4 |
| Rotatable Bonds | 2 |
| Exact Mass | 252.12224 |
| Heavy Atoms | 18 |
| Complexity | 460.85342 |
Chemical Identifiers
| CAS Number | 512827-04-2 |
|---|---|
| SMILES | CN1C=C(C(=N1)C(=O)N2CCCCCC2)[N+](=O)[O-] |
Product Overview
1-({4-nitro-1-methyl-1H-pyrazol-3-yl}carbonyl)azepane (CAS 512827-04-2), with molecular formula C11H16N4O3 and molecular weight 252.12 g/mol. IUPAC: azepan-1-yl-(1-methyl-4-nitropyrazol-3-yl)methanone.
Chemical Property Profile of 1-({4-nitro-1-methyl-1H-pyrazol-3-yl}carbonyl)azepane
Property Insights of 1-({4-nitro-1-methyl-1H-pyrazol-3-yl}carbonyl)azepane
The XLogP value of 1.3445 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 1-({4-nitro-1-methyl-1H-pyrazol-3-yl}carbonyl)azepane. The TPSA of 81.27 Ų falls within the moderate polarity range, balancing permeability and solubility for 1-({4-nitro-1-methyl-1H-pyrazol-3-yl}carbonyl)azepane. Following Lipinski's Rule of Five, 1-({4-nitro-1-methyl-1H-pyrazol-3-yl}carbonyl)azepane has 0 hydrogen bond donor(s) and 4 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-({4-nitro-1-methyl-1H-pyrazol-3-yl}carbonyl)azepane?
The CAS number of 1-({4-nitro-1-methyl-1H-pyrazol-3-yl}carbonyl)azepane is 512827-04-2.
What is the molecular formula of 1-({4-nitro-1-methyl-1H-pyrazol-3-yl}carbonyl)azepane?
The molecular formula of 1-({4-nitro-1-methyl-1H-pyrazol-3-yl}carbonyl)azepane is C11H16N4O3.
What is the molecular weight of 1-({4-nitro-1-methyl-1H-pyrazol-3-yl}carbonyl)azepane?
The molecular weight of 1-({4-nitro-1-methyl-1H-pyrazol-3-yl}carbonyl)azepane is 252.12 g/mol.
Where can I buy 1-({4-nitro-1-methyl-1H-pyrazol-3-yl}carbonyl)azepane?
You can request a quote for 1-({4-nitro-1-methyl-1H-pyrazol-3-yl}carbonyl)azepane directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 1-({4-nitro-1-methyl-1H-pyrazol-3-yl}carbonyl)azepane?
Yes, KEHONG BIO provides custom synthesis services for 1-({4-nitro-1-methyl-1H-pyrazol-3-yl}carbonyl)azepane and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.