![4-[(4-nitro-1H-pyrazol-1-yl)methyl]benzoic acid structure](/static/products/5148/514801-08-2.webp)
4-[(4-nitro-1H-pyrazol-1-yl)methyl]benzoic acid
TL;DR: 4-[(4-nitro-1H-pyrazol-1-yl)methyl]benzoic acid (CAS 514801-08-2) is a chemical compound with molecular formula C11H9N3O4 and molecular weight 247.06 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
4-[(4-nitropyrazol-1-yl)methyl]benzoic acid
Also Known As: 4-[(4-Nitro-1H-pyrazol-1-yl)methyl]benzoic acid, 4-(4-Nitropyrazol-1-ylmethyl)benzoic acid, 4-[(4-nitropyrazol-1-yl)methyl]benzoic acid, 4-[(4-nitropyrazolyl)methyl]benzoic acid, Benzoic acid, 4-(4-nitro-1-pyrazolylmethyl)-
| Molecular Formula | C11H9N3O4 |
|---|---|
| Molecular Weight | 247.06 g/mol |
| LogP | 1.2 |
| Topological Polar Surface Area | 101.0 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 5 |
| Rotatable Bonds | 3 |
| Exact Mass | 247.05931 |
| Heavy Atoms | 18 |
| Complexity | 323.0 |
Chemical Identifiers
| CAS Number | 514801-08-2 |
|---|---|
| SMILES | C1=CC(=CC=C1CN2C=C(C=N2)[N+](=O)[O-])C(=O)O |
| InChIKey | RXZUBSJMBVABMA-UHFFFAOYSA-N |
Product Overview
4-[(4-nitro-1H-pyrazol-1-yl)methyl]benzoic acid (CAS 514801-08-2), with molecular formula C11H9N3O4 and molecular weight 247.06 g/mol. IUPAC: 4-[(4-nitropyrazol-1-yl)methyl]benzoic acid.
Chemical Property Profile of 4-[(4-nitro-1H-pyrazol-1-yl)methyl]benzoic acid
Property Insights of 4-[(4-nitro-1H-pyrazol-1-yl)methyl]benzoic acid
The XLogP value of 1.2 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 4-[(4-nitro-1H-pyrazol-1-yl)methyl]benzoic acid. The TPSA of 101.0 Ų falls within the moderate polarity range, balancing permeability and solubility for 4-[(4-nitro-1H-pyrazol-1-yl)methyl]benzoic acid. Following Lipinski's Rule of Five, 4-[(4-nitro-1H-pyrazol-1-yl)methyl]benzoic acid has 1 hydrogen bond donor(s) and 5 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 4-[(4-nitro-1H-pyrazol-1-yl)methyl]benzoic acid?
The CAS number of 4-[(4-nitro-1H-pyrazol-1-yl)methyl]benzoic acid is 514801-08-2.
What is the molecular formula of 4-[(4-nitro-1H-pyrazol-1-yl)methyl]benzoic acid?
The molecular formula of 4-[(4-nitro-1H-pyrazol-1-yl)methyl]benzoic acid is C11H9N3O4.
What is the molecular weight of 4-[(4-nitro-1H-pyrazol-1-yl)methyl]benzoic acid?
The molecular weight of 4-[(4-nitro-1H-pyrazol-1-yl)methyl]benzoic acid is 247.06 g/mol.
Where can I buy 4-[(4-nitro-1H-pyrazol-1-yl)methyl]benzoic acid?
You can request a quote for 4-[(4-nitro-1H-pyrazol-1-yl)methyl]benzoic acid directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 4-[(4-nitro-1H-pyrazol-1-yl)methyl]benzoic acid?
Yes, KEHONG BIO provides custom synthesis services for 4-[(4-nitro-1H-pyrazol-1-yl)methyl]benzoic acid and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.