3-isothiocyanato-1-methyl-1H-pyrazole
TL;DR: 3-isothiocyanato-1-methyl-1H-pyrazole (CAS 114874-28-1) is a chemical compound with molecular formula C5H5N3S and molecular weight 139.02042 g/mol, supplied by CoreyChem (Career Henan Chemical Co., Ltd.) with ISO-certified quality and global shipping.
3-isothiocyanato-1-methylpyrazole
Also Known As: 3-isothiocyanato-1-methyl-1H-pyrazole, 3-isothiocyanato-1-methylpyrazole, 1-methylpyrazol-3-isothiocyanate, 1H-Pyrazole,3-isothiocyanato-1-methyl-(9CI), 3-isothiocyanato-1-methyl-pyrazole
Technical Specifications
| Molecular Formula | C5H5N3S |
| Molecular Weight | 139.02042 g/mol |
| XLogP | 2.0 |
| Topological Polar Surface Area (TPSA) | 62.3 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 3 |
| Rotatable Bonds | 1 |
| Exact Mass | 139.02042 Da |
| Heavy Atoms | 9 |
| Complexity | 141.0 |
| SMILES | CN1C=CC(=N1)N=C=S |
| InChIKey | FAHDFYMNSZOLPZ-UHFFFAOYSA-N |
Chemical Property Profile of 3-isothiocyanato-1-methyl-1H-pyrazole
Property Insights of 3-isothiocyanato-1-methyl-1H-pyrazole
The XLogP value of 2.0 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 3-isothiocyanato-1-methyl-1H-pyrazole. The TPSA of 62.3 Ų falls within the moderate polarity range, balancing permeability and solubility for 3-isothiocyanato-1-methyl-1H-pyrazole. Following Lipinski's Rule of Five, 3-isothiocyanato-1-methyl-1H-pyrazole 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
What is the CAS number of 3-isothiocyanato-1-methyl-1H-pyrazole?
The CAS number of 3-isothiocyanato-1-methyl-1H-pyrazole is 114874-28-1.
What is the molecular formula of 3-isothiocyanato-1-methyl-1H-pyrazole?
The molecular formula of 3-isothiocyanato-1-methyl-1H-pyrazole is C5H5N3S.
What is the molecular weight of 3-isothiocyanato-1-methyl-1H-pyrazole?
The molecular weight of 3-isothiocyanato-1-methyl-1H-pyrazole is 139.02042 g/mol.
Where can I buy 3-isothiocyanato-1-methyl-1H-pyrazole?
You can request a quote for 3-isothiocyanato-1-methyl-1H-pyrazole directly from CoreyChem. Contact us or email [email protected] for pricing and availability.
Does CoreyChem offer custom synthesis for 3-isothiocyanato-1-methyl-1H-pyrazole?
Yes, CoreyChem provides custom synthesis services for 3-isothiocyanato-1-methyl-1H-pyrazole and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.