![3-[[(4-Bromo-1H-pyrazol-1-yl)methyl]thio]-5,6,7,8-tetrahydro-1-(trifluoromethyl)-4-isoquinolinecarbonitrile structure](/static/products/1005/1005670-05-2.webp)
3-[[(4-Bromo-1H-pyrazol-1-yl)methyl]thio]-5,6,7,8-tetrahydro-1-(trifluoromethyl)-4-isoquinolinecarbonitrile
TL;DR: 3-[[(4-Bromo-1H-pyrazol-1-yl)methyl]thio]-5,6,7,8-tetrahydro-1-(trifluoromethyl)-4-isoquinolinecarbonitrile (CAS 1005670-05-2) is a chemical compound with molecular formula C15H12BrF3N4S and molecular weight 415.99 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
3-[(4-bromopyrazol-1-yl)methylsulfanyl]-1-(trifluoromethyl)-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile
Also Known As: 3-[[(4-Bromo-1H-pyrazol-1-yl)methyl]thio]-5,6,7,8-tetrahydro-1-(trifluoromethyl)-4-isoquinolinecarbonitrile, 3-[(4-bromopyrazol-1-yl)methylsulfanyl]-1-(trifluoromethyl)-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile, 3-{[(4-bromo-1H-pyrazol-1-yl)methyl]sulfanyl}-1-(trifluoromethyl)-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile, 3-{[(4-bromo-1H-pyrazol-1-yl)methyl]thio}-1-(trifluoromethyl)-5,6,7,8-tetrahydro-4-isoquinolinecarbonitrile, 3-(((4-Bromo-1H-pyrazol-1-yl)methyl)thio)-5,6,7,8-tetrahydro-1-(trifluoromethyl)-4-isoquinolinecarbonitrile
| Molecular Formula | C15H12BrF3N4S |
|---|---|
| Molecular Weight | 415.99 g/mol |
| LogP | 4.55968 |
| Topological Polar Surface Area | 54.5 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 4 |
| Rotatable Bonds | 3 |
| Exact Mass | 415.99182 |
| Heavy Atoms | 24 |
| Complexity | 810.27124 |
Chemical Identifiers
| CAS Number | 1005670-05-2 |
|---|---|
| SMILES | C1CCC2=C(C1)C(=C(N=C2C(F)(F)F)SCN3C=C(C=N3)Br)C#N |
Product Overview
3-[[(4-Bromo-1H-pyrazol-1-yl)methyl]thio]-5,6,7,8-tetrahydro-1-(trifluoromethyl)-4-isoquinolinecarbonitrile (CAS 1005670-05-2), with molecular formula C15H12BrF3N4S and molecular weight 415.99 g/mol. IUPAC: 3-[(4-bromopyrazol-1-yl)methylsulfanyl]-1-(trifluoromethyl)-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile.
Chemical Property Profile of 3-[[(4-Bromo-1H-pyrazol-1-yl)methyl]thio]-5,6,7,8-tetrahydro-1-(trifluoromethyl)-4-isoquinolinecarbonitrile
Property Insights of 3-[[(4-Bromo-1H-pyrazol-1-yl)methyl]thio]-5,6,7,8-tetrahydro-1-(trifluoromethyl)-4-isoquinolinecarbonitrile
The XLogP value of 4.55968 indicates that 3-[[(4-Bromo-1H-pyrazol-1-yl)methyl]thio]-5,6,7,8-tetrahydro-1-(trifluoromethyl)-4-isoquinolinecarbonitrile is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. With a topological polar surface area (TPSA) of 54.5 Ų, 3-[[(4-Bromo-1H-pyrazol-1-yl)methyl]thio]-5,6,7,8-tetrahydro-1-(trifluoromethyl)-4-isoquinolinecarbonitrile exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 3-[[(4-Bromo-1H-pyrazol-1-yl)methyl]thio]-5,6,7,8-tetrahydro-1-(trifluoromethyl)-4-isoquinolinecarbonitrile has 0 hydrogen bond donor(s) and 4 hydrogen bond acceptor(s), all within the drug-like range, suggesting favorable oral bioavailability potential.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of 3-[[(4-Bromo-1H-pyrazol-1-yl)methyl]thio]-5,6,7,8-tetrahydro-1-(trifluoromethyl)-4-isoquinolinecarbonitrile?
The CAS number of 3-[[(4-Bromo-1H-pyrazol-1-yl)methyl]thio]-5,6,7,8-tetrahydro-1-(trifluoromethyl)-4-isoquinolinecarbonitrile is 1005670-05-2.
What is the molecular formula of 3-[[(4-Bromo-1H-pyrazol-1-yl)methyl]thio]-5,6,7,8-tetrahydro-1-(trifluoromethyl)-4-isoquinolinecarbonitrile?
The molecular formula of 3-[[(4-Bromo-1H-pyrazol-1-yl)methyl]thio]-5,6,7,8-tetrahydro-1-(trifluoromethyl)-4-isoquinolinecarbonitrile is C15H12BrF3N4S.
What is the molecular weight of 3-[[(4-Bromo-1H-pyrazol-1-yl)methyl]thio]-5,6,7,8-tetrahydro-1-(trifluoromethyl)-4-isoquinolinecarbonitrile?
The molecular weight of 3-[[(4-Bromo-1H-pyrazol-1-yl)methyl]thio]-5,6,7,8-tetrahydro-1-(trifluoromethyl)-4-isoquinolinecarbonitrile is 415.99 g/mol.
Where can I buy 3-[[(4-Bromo-1H-pyrazol-1-yl)methyl]thio]-5,6,7,8-tetrahydro-1-(trifluoromethyl)-4-isoquinolinecarbonitrile?
You can request a quote for 3-[[(4-Bromo-1H-pyrazol-1-yl)methyl]thio]-5,6,7,8-tetrahydro-1-(trifluoromethyl)-4-isoquinolinecarbonitrile directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 3-[[(4-Bromo-1H-pyrazol-1-yl)methyl]thio]-5,6,7,8-tetrahydro-1-(trifluoromethyl)-4-isoquinolinecarbonitrile?
Yes, KEHONG BIO provides custom synthesis services for 3-[[(4-Bromo-1H-pyrazol-1-yl)methyl]thio]-5,6,7,8-tetrahydro-1-(trifluoromethyl)-4-isoquinolinecarbonitrile and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.