4-Isothiocyanato-1,3,5-trimethylpyrazole
TL;DR: 4-Isothiocyanato-1,3,5-trimethylpyrazole (CAS 63204-11-5) is a chemical compound with molecular formula C7H9N3S and molecular weight 167.05 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
4-isothiocyanato-1,3,5-trimethylpyrazole
Also Known As: 4-isothiocyanato-1,3,5-trimethylpyrazole, 4-isothiocyanato-1,3,5-trimethyl-1H-pyrazole, 1,3,5-trimethylpyrazol-4-isothiocyanate, 1H-Pyrazole, 4-isothiocyanato-1,3,5-trimethyl-, (1,3,5-trimethyl-pyrazol-4-yl)-isothiocyanate
| Molecular Formula | C7H9N3S |
|---|---|
| Molecular Weight | 167.05 g/mol |
| LogP | 1.77124 |
| Topological Polar Surface Area | 30.18 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 3 |
| Rotatable Bonds | 1 |
| Exact Mass | 167.05171 |
| Heavy Atoms | 11 |
| Complexity | 320.67184 |
Chemical Identifiers
| CAS Number | 63204-11-5 |
|---|---|
| SMILES | CC1=C(C(=NN1C)C)N=C=S |
Product Overview
4-Isothiocyanato-1,3,5-trimethylpyrazole (CAS 63204-11-5), with molecular formula C7H9N3S and molecular weight 167.05 g/mol. IUPAC: 4-isothiocyanato-1,3,5-trimethylpyrazole.
Chemical Property Profile of 4-Isothiocyanato-1,3,5-trimethylpyrazole
Property Insights of 4-Isothiocyanato-1,3,5-trimethylpyrazole
The XLogP value of 1.77124 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 4-Isothiocyanato-1,3,5-trimethylpyrazole. With a topological polar surface area (TPSA) of 30.18 Ų, 4-Isothiocyanato-1,3,5-trimethylpyrazole exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 4-Isothiocyanato-1,3,5-trimethylpyrazole has 0 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 4-Isothiocyanato-1,3,5-trimethylpyrazole?
The CAS number of 4-Isothiocyanato-1,3,5-trimethylpyrazole is 63204-11-5.
What is the molecular formula of 4-Isothiocyanato-1,3,5-trimethylpyrazole?
The molecular formula of 4-Isothiocyanato-1,3,5-trimethylpyrazole is C7H9N3S.
What is the molecular weight of 4-Isothiocyanato-1,3,5-trimethylpyrazole?
The molecular weight of 4-Isothiocyanato-1,3,5-trimethylpyrazole is 167.05 g/mol.
Where can I buy 4-Isothiocyanato-1,3,5-trimethylpyrazole?
You can request a quote for 4-Isothiocyanato-1,3,5-trimethylpyrazole directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 4-Isothiocyanato-1,3,5-trimethylpyrazole?
Yes, KEHONG BIO provides custom synthesis services for 4-Isothiocyanato-1,3,5-trimethylpyrazole and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.