1-(3-Isothiocyanato-propyl)-5-methyl-3-trifluoromethyl-1H-pyrazole
TL;DR: 1-(3-Isothiocyanato-propyl)-5-methyl-3-trifluoromethyl-1H-pyrazole (CAS 1004643-65-5) is a chemical compound with molecular formula C9H10F3N3S and molecular weight 249.05475 g/mol, supplied by CoreyChem (Career Henan Chemical Co., Ltd.) with ISO-certified quality and global shipping.
1-(3-isothiocyanatopropyl)-5-methyl-3-(trifluoromethyl)pyrazole
Also Known As: 1-(3-Isothiocyanato-propyl)-5-methyl-3-trifluoromethyl-1H-pyrazole, 1-(3-isothiocyanatopropyl)-5-methyl-3-(trifluoromethyl)-1H-pyrazole, 1-(3-isothiocyanatopropyl)-5-methyl-3-(trifluoromethyl)pyrazole, 3-[5-methyl-3-(trifluoromethyl)pyrazolyl]propanisothiocyanate, C9H10F3N3S
Technical Specifications
| Molecular Formula | C9H10F3N3S |
| Molecular Weight | 249.05475 g/mol |
| XLogP | 3.2 |
| Topological Polar Surface Area (TPSA) | 62.3 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 6 |
| Rotatable Bonds | 4 |
| Exact Mass | 249.05475 Da |
| Heavy Atoms | 16 |
| Complexity | 276.0 |
| SMILES | CC1=CC(=NN1CCCN=C=S)C(F)(F)F |
| InChIKey | HOCGNFHUZNBNGR-UHFFFAOYSA-N |
Chemical Property Profile of 1-(3-Isothiocyanato-propyl)-5-methyl-3-trifluoromethyl-1H-pyrazole
Property Insights of 1-(3-Isothiocyanato-propyl)-5-methyl-3-trifluoromethyl-1H-pyrazole
The XLogP value of 3.2 indicates that 1-(3-Isothiocyanato-propyl)-5-methyl-3-trifluoromethyl-1H-pyrazole is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 62.3 Ų falls within the moderate polarity range, balancing permeability and solubility for 1-(3-Isothiocyanato-propyl)-5-methyl-3-trifluoromethyl-1H-pyrazole. Following Lipinski's Rule of Five, 1-(3-Isothiocyanato-propyl)-5-methyl-3-trifluoromethyl-1H-pyrazole has 0 hydrogen bond donor(s) and 6 hydrogen bond acceptor(s), all within the drug-like range, suggesting favorable oral bioavailability potential.
Frequently Asked Questions
What is the CAS number of 1-(3-Isothiocyanato-propyl)-5-methyl-3-trifluoromethyl-1H-pyrazole?
The CAS number of 1-(3-Isothiocyanato-propyl)-5-methyl-3-trifluoromethyl-1H-pyrazole is 1004643-65-5.
What is the molecular formula of 1-(3-Isothiocyanato-propyl)-5-methyl-3-trifluoromethyl-1H-pyrazole?
The molecular formula of 1-(3-Isothiocyanato-propyl)-5-methyl-3-trifluoromethyl-1H-pyrazole is C9H10F3N3S.
What is the molecular weight of 1-(3-Isothiocyanato-propyl)-5-methyl-3-trifluoromethyl-1H-pyrazole?
The molecular weight of 1-(3-Isothiocyanato-propyl)-5-methyl-3-trifluoromethyl-1H-pyrazole is 249.05475 g/mol.
Where can I buy 1-(3-Isothiocyanato-propyl)-5-methyl-3-trifluoromethyl-1H-pyrazole?
You can request a quote for 1-(3-Isothiocyanato-propyl)-5-methyl-3-trifluoromethyl-1H-pyrazole directly from CoreyChem. Contact us or email [email protected] for pricing and availability.
Does CoreyChem offer custom synthesis for 1-(3-Isothiocyanato-propyl)-5-methyl-3-trifluoromethyl-1H-pyrazole?
Yes, CoreyChem provides custom synthesis services for 1-(3-Isothiocyanato-propyl)-5-methyl-3-trifluoromethyl-1H-pyrazole and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.