4-Isothiocyanato-3,5-dimethyl-1-(4-methyl-benzyl)-1H-pyrazole
TL;DR: 4-Isothiocyanato-3,5-dimethyl-1-(4-methyl-benzyl)-1H-pyrazole (CAS 1004193-56-9) is a chemical compound with molecular formula C14H15N3S and molecular weight 257.09866 g/mol, supplied by CoreyChem (Career Henan Chemical Co., Ltd.) with ISO-certified quality and global shipping.
4-isothiocyanato-3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazole
Also Known As: 4-Isothiocyanato-3,5-dimethyl-1-(4-methyl-benzyl)-1H-pyrazole, 4-Isothiocyanato-3,5-dimethyl-1-[(4-methylphenyl)methyl]-1H-pyrazole, 4-isothiocyanato-3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazole, 4-isothiocyanato-3,5-dimethyl-1-(4-methylbenzyl)-1H-pyrazole, 3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-isothiocyanate
Technical Specifications
| Molecular Formula | C14H15N3S |
| Molecular Weight | 257.09866 g/mol |
| XLogP | 4.4 |
| Topological Polar Surface Area (TPSA) | 62.3 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 3 |
| Rotatable Bonds | 3 |
| Exact Mass | 257.09866 Da |
| Heavy Atoms | 18 |
| Complexity | 319.0 |
| SMILES | CC1=CC=C(C=C1)CN2C(=C(C(=N2)C)N=C=S)C |
| InChIKey | MGFYGDCCYJWADQ-UHFFFAOYSA-N |
Chemical Property Profile of 4-Isothiocyanato-3,5-dimethyl-1-(4-methyl-benzyl)-1H-pyrazole
Property Insights of 4-Isothiocyanato-3,5-dimethyl-1-(4-methyl-benzyl)-1H-pyrazole
The XLogP value of 4.4 indicates that 4-Isothiocyanato-3,5-dimethyl-1-(4-methyl-benzyl)-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 4-Isothiocyanato-3,5-dimethyl-1-(4-methyl-benzyl)-1H-pyrazole. Following Lipinski's Rule of Five, 4-Isothiocyanato-3,5-dimethyl-1-(4-methyl-benzyl)-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-3,5-dimethyl-1-(4-methyl-benzyl)-1H-pyrazole?
The CAS number of 4-Isothiocyanato-3,5-dimethyl-1-(4-methyl-benzyl)-1H-pyrazole is 1004193-56-9.
What is the molecular formula of 4-Isothiocyanato-3,5-dimethyl-1-(4-methyl-benzyl)-1H-pyrazole?
The molecular formula of 4-Isothiocyanato-3,5-dimethyl-1-(4-methyl-benzyl)-1H-pyrazole is C14H15N3S.
What is the molecular weight of 4-Isothiocyanato-3,5-dimethyl-1-(4-methyl-benzyl)-1H-pyrazole?
The molecular weight of 4-Isothiocyanato-3,5-dimethyl-1-(4-methyl-benzyl)-1H-pyrazole is 257.09866 g/mol.
Where can I buy 4-Isothiocyanato-3,5-dimethyl-1-(4-methyl-benzyl)-1H-pyrazole?
You can request a quote for 4-Isothiocyanato-3,5-dimethyl-1-(4-methyl-benzyl)-1H-pyrazole directly from CoreyChem. Contact us or email [email protected] for pricing and availability.
Does CoreyChem offer custom synthesis for 4-Isothiocyanato-3,5-dimethyl-1-(4-methyl-benzyl)-1H-pyrazole?
Yes, CoreyChem provides custom synthesis services for 4-Isothiocyanato-3,5-dimethyl-1-(4-methyl-benzyl)-1H-pyrazole and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.