1-benzyl-4-isothiocyanato-3,5-dimethyl-1H-pyrazole
TL;DR: 1-benzyl-4-isothiocyanato-3,5-dimethyl-1H-pyrazole (CAS 1004193-59-2) is a chemical compound with molecular formula C13H13N3S and molecular weight 243.08302 g/mol, supplied by CoreyChem (Career Henan Chemical Co., Ltd.) with ISO-certified quality and global shipping.
1-benzyl-4-isothiocyanato-3,5-dimethylpyrazole
Also Known As: 1-benzyl-4-isothiocyanato-3,5-dimethyl-1H-pyrazole, 1-benzyl-4-isothiocyanato-3,5-dimethylpyrazole, 3,5-dimethyl-1-benzylpyrazol-4-isothiocyanate
Technical Specifications
| Molecular Formula | C13H13N3S |
| Molecular Weight | 243.08302 g/mol |
| XLogP | 4.0 |
| Topological Polar Surface Area (TPSA) | 62.3 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 3 |
| Rotatable Bonds | 3 |
| Exact Mass | 243.08302 Da |
| Heavy Atoms | 17 |
| Complexity | 295.0 |
| SMILES | CC1=C(C(=NN1CC2=CC=CC=C2)C)N=C=S |
| InChIKey | RZHWVGHFZBUKRI-UHFFFAOYSA-N |
Chemical Property Profile of 1-benzyl-4-isothiocyanato-3,5-dimethyl-1H-pyrazole
Property Insights of 1-benzyl-4-isothiocyanato-3,5-dimethyl-1H-pyrazole
The XLogP value of 4.0 indicates that 1-benzyl-4-isothiocyanato-3,5-dimethyl-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-benzyl-4-isothiocyanato-3,5-dimethyl-1H-pyrazole. Following Lipinski's Rule of Five, 1-benzyl-4-isothiocyanato-3,5-dimethyl-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 1-benzyl-4-isothiocyanato-3,5-dimethyl-1H-pyrazole?
The CAS number of 1-benzyl-4-isothiocyanato-3,5-dimethyl-1H-pyrazole is 1004193-59-2.
What is the molecular formula of 1-benzyl-4-isothiocyanato-3,5-dimethyl-1H-pyrazole?
The molecular formula of 1-benzyl-4-isothiocyanato-3,5-dimethyl-1H-pyrazole is C13H13N3S.
What is the molecular weight of 1-benzyl-4-isothiocyanato-3,5-dimethyl-1H-pyrazole?
The molecular weight of 1-benzyl-4-isothiocyanato-3,5-dimethyl-1H-pyrazole is 243.08302 g/mol.
Where can I buy 1-benzyl-4-isothiocyanato-3,5-dimethyl-1H-pyrazole?
You can request a quote for 1-benzyl-4-isothiocyanato-3,5-dimethyl-1H-pyrazole directly from CoreyChem. Contact us or email [email protected] for pricing and availability.
Does CoreyChem offer custom synthesis for 1-benzyl-4-isothiocyanato-3,5-dimethyl-1H-pyrazole?
Yes, CoreyChem provides custom synthesis services for 1-benzyl-4-isothiocyanato-3,5-dimethyl-1H-pyrazole and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.