1-benzyl-3-methyl-1H-pyrazole-4-carboxylic acid
TL;DR: 1-benzyl-3-methyl-1H-pyrazole-4-carboxylic acid (CAS 54815-29-1) is a chemical compound with molecular formula C12H12N2O2 and molecular weight 216.09 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
1-benzyl-3-methylpyrazole-4-carboxylic acid
Also Known As: 1-Benzyl-3-methyl-1H-pyrazole-4-carboxylic acid, 1-benzyl-3-methylpyrazole-4-carboxylic acid, ASN 12766570, 3-Methyl-1-(phenylmethyl)-1H-pyrazole-4-carboxylic acid, SDCCGSBI-0139148.P001
| Molecular Formula | C12H12N2O2 |
|---|---|
| Molecular Weight | 216.09 g/mol |
| LogP | 1.8 |
| Topological Polar Surface Area | 55.1 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 3 |
| Rotatable Bonds | 3 |
| Exact Mass | 216.08987 |
| Heavy Atoms | 16 |
| Complexity | 251.0 |
Chemical Identifiers
| CAS Number | 54815-29-1 |
|---|---|
| SMILES | CC1=NN(C=C1C(=O)O)CC2=CC=CC=C2 |
| InChIKey | NBBUHXANSADUKL-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 3 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
1-benzyl-3-methyl-1H-pyrazole-4-carboxylic acid (CAS 54815-29-1), with molecular formula C12H12N2O2 and molecular weight 216.09 g/mol. IUPAC: 1-benzyl-3-methylpyrazole-4-carboxylic acid.
Chemical Property Profile of 1-benzyl-3-methyl-1H-pyrazole-4-carboxylic acid
Property Insights of 1-benzyl-3-methyl-1H-pyrazole-4-carboxylic acid
The XLogP value of 1.8 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 1-benzyl-3-methyl-1H-pyrazole-4-carboxylic acid. With a topological polar surface area (TPSA) of 55.1 Ų, 1-benzyl-3-methyl-1H-pyrazole-4-carboxylic acid exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 1-benzyl-3-methyl-1H-pyrazole-4-carboxylic acid has 1 hydrogen bond donor(s) and 3 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-benzyl-3-methyl-1H-pyrazole-4-carboxylic acid?
The CAS number of 1-benzyl-3-methyl-1H-pyrazole-4-carboxylic acid is 54815-29-1.
What is the molecular formula of 1-benzyl-3-methyl-1H-pyrazole-4-carboxylic acid?
The molecular formula of 1-benzyl-3-methyl-1H-pyrazole-4-carboxylic acid is C12H12N2O2.
What is the molecular weight of 1-benzyl-3-methyl-1H-pyrazole-4-carboxylic acid?
The molecular weight of 1-benzyl-3-methyl-1H-pyrazole-4-carboxylic acid is 216.09 g/mol.
Where can I buy 1-benzyl-3-methyl-1H-pyrazole-4-carboxylic acid?
You can request a quote for 1-benzyl-3-methyl-1H-pyrazole-4-carboxylic acid directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 1-benzyl-3-methyl-1H-pyrazole-4-carboxylic acid?
Yes, KEHONG BIO provides custom synthesis services for 1-benzyl-3-methyl-1H-pyrazole-4-carboxylic acid and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.