3-isobutyl-1-methyl-4-nitro-1H-pyrazole-5-carboxylic acid
TL;DR: 3-isobutyl-1-methyl-4-nitro-1H-pyrazole-5-carboxylic acid (CAS 1004455-71-3) is a chemical compound with molecular formula C9H13N3O4 and molecular weight 227.09 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
1-methyl-3-(2-methylpropyl)-4-nitropyrazole-5-carboxylic acid
Also Known As: Sildenafil Impurity N6, 3-isobutyl-1-methyl-4-nitro-1H-pyrazole-5-carboxylic acid, Sildenafil Impurity 176, 2-methyl-5-(2-methylpropyl)-4-nitropyrazole-3-carboxylic acid, 5-Isobutyl-2-methyl-4-nitro-2H-pyrazole-3-carboxylic acid
| Molecular Formula | C9H13N3O4 |
|---|---|
| Molecular Weight | 227.09 g/mol |
| LogP | 1.225 |
| Topological Polar Surface Area | 98.26 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 4 |
| Rotatable Bonds | 4 |
| Exact Mass | 227.0906 |
| Heavy Atoms | 16 |
| Complexity | 436.20764 |
Chemical Identifiers
| CAS Number | 1004455-71-3 |
|---|---|
| SMILES | CC(C)CC1=NN(C(=C1[N+](=O)[O-])C(=O)O)C |
Product Overview
3-isobutyl-1-methyl-4-nitro-1H-pyrazole-5-carboxylic acid (CAS 1004455-71-3), with molecular formula C9H13N3O4 and molecular weight 227.09 g/mol. IUPAC: 1-methyl-3-(2-methylpropyl)-4-nitropyrazole-5-carboxylic acid.
Chemical Property Profile of 3-isobutyl-1-methyl-4-nitro-1H-pyrazole-5-carboxylic acid
Property Insights of 3-isobutyl-1-methyl-4-nitro-1H-pyrazole-5-carboxylic acid
The XLogP value of 1.225 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 3-isobutyl-1-methyl-4-nitro-1H-pyrazole-5-carboxylic acid. The TPSA of 98.26 Ų falls within the moderate polarity range, balancing permeability and solubility for 3-isobutyl-1-methyl-4-nitro-1H-pyrazole-5-carboxylic acid. Following Lipinski's Rule of Five, 3-isobutyl-1-methyl-4-nitro-1H-pyrazole-5-carboxylic acid has 1 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 3-isobutyl-1-methyl-4-nitro-1H-pyrazole-5-carboxylic acid?
The CAS number of 3-isobutyl-1-methyl-4-nitro-1H-pyrazole-5-carboxylic acid is 1004455-71-3.
What is the molecular formula of 3-isobutyl-1-methyl-4-nitro-1H-pyrazole-5-carboxylic acid?
The molecular formula of 3-isobutyl-1-methyl-4-nitro-1H-pyrazole-5-carboxylic acid is C9H13N3O4.
What is the molecular weight of 3-isobutyl-1-methyl-4-nitro-1H-pyrazole-5-carboxylic acid?
The molecular weight of 3-isobutyl-1-methyl-4-nitro-1H-pyrazole-5-carboxylic acid is 227.09 g/mol.
Where can I buy 3-isobutyl-1-methyl-4-nitro-1H-pyrazole-5-carboxylic acid?
You can request a quote for 3-isobutyl-1-methyl-4-nitro-1H-pyrazole-5-carboxylic acid directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 3-isobutyl-1-methyl-4-nitro-1H-pyrazole-5-carboxylic acid?
Yes, KEHONG BIO provides custom synthesis services for 3-isobutyl-1-methyl-4-nitro-1H-pyrazole-5-carboxylic acid and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.