4-Isothiocyanato-1-methyl-1H-pyrazole
TL;DR: 4-Isothiocyanato-1-methyl-1H-pyrazole (CAS 1001500-53-3) 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.
4-isothiocyanato-1-methylpyrazole
Also Known As: 4-isothiocyanato-1-methyl-1H-pyrazole, 4-isothiocyanato-1-methylpyrazole, 1-methylpyrazol-4-isothiocyanate, 4-isothiocyanato-1-methyl-pyrazole, 1H-Pyrazole, 4-isothiocyanato-1-methyl-
Technical Specifications
| Molecular Formula | C5H5N3S |
| Molecular Weight | 139.02042 g/mol |
| XLogP | 1.6 |
| 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=C(C=N1)N=C=S |
| InChIKey | MTXQEKCAXHBISK-UHFFFAOYSA-N |
Chemical Property Profile of 4-Isothiocyanato-1-methyl-1H-pyrazole
Property Insights of 4-Isothiocyanato-1-methyl-1H-pyrazole
The XLogP value of 1.6 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 4-Isothiocyanato-1-methyl-1H-pyrazole. The TPSA of 62.3 Ų falls within the moderate polarity range, balancing permeability and solubility for 4-Isothiocyanato-1-methyl-1H-pyrazole. Following Lipinski's Rule of Five, 4-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 4-Isothiocyanato-1-methyl-1H-pyrazole?
The CAS number of 4-Isothiocyanato-1-methyl-1H-pyrazole is 1001500-53-3.
What is the molecular formula of 4-Isothiocyanato-1-methyl-1H-pyrazole?
The molecular formula of 4-Isothiocyanato-1-methyl-1H-pyrazole is C5H5N3S.
What is the molecular weight of 4-Isothiocyanato-1-methyl-1H-pyrazole?
The molecular weight of 4-Isothiocyanato-1-methyl-1H-pyrazole is 139.02042 g/mol.
Where can I buy 4-Isothiocyanato-1-methyl-1H-pyrazole?
You can request a quote for 4-Isothiocyanato-1-methyl-1H-pyrazole directly from CoreyChem. Contact us or email [email protected] for pricing and availability.
Does CoreyChem offer custom synthesis for 4-Isothiocyanato-1-methyl-1H-pyrazole?
Yes, CoreyChem provides custom synthesis services for 4-Isothiocyanato-1-methyl-1H-pyrazole and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.