4-[3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]phenyl]-12-ethyl-11-methyl-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene

C22H21BrN6S — CID 17024398

About 4-[3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]phenyl]-12-ethyl-11-methyl-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene

4-[3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]phenyl]-12-ethyl-11-methyl-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene (PubChem CID 17024398) has the molecular formula C22H21BrN6S and a molecular weight of 481.42 g/mol. Its IUPAC name is 4-[3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]phenyl]-12-ethyl-11-methyl-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene.

Molecular Properties

• Compound Name: 4-[3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]phenyl]-12-ethyl-11-methyl-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene
• PubChem CID: 17024398
• Molecular Formula: C22H21BrN6S
• Molecular Weight: 481.42 g/mol
• Exact Mass: 480.07
• IUPAC Name: 4-[3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]phenyl]-12-ethyl-11-methyl-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene
• SMILES: CCc1c(C)sc2ncn3nc(-c4cccc(Cn5nc(C)c(Br)c5C)c4)nc3c12
• InChI: InChI=1S/C22H21BrN6S/c1-5-17-14(4)30-22-18(17)21-25-20(27-29(21)11-24-22)16-8-6-7-15(9-16)10-28-13(3)19(23)12(2)26-28/h6-9,11H,5,10H2,1-4H3
• InChIKey: SAUYIQYOXAPZFZ-UHFFFAOYSA-N
• XLogP: 5.50
• TPSA: 60.90 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	481.42
LogP ≤ 5	5.50
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-[3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]phenyl]-12-ethyl-11-methyl-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene?

The IUPAC name of 4-[3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]phenyl]-12-ethyl-11-methyl-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene (CID 17024398) is 4-[3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]phenyl]-12-ethyl-11-methyl-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene.

What is the SMILES notation for 4-[3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]phenyl]-12-ethyl-11-methyl-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene?

The canonical SMILES for 4-[3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]phenyl]-12-ethyl-11-methyl-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene is CCc1c(C)sc2ncn3nc(-c4cccc(Cn5nc(C)c(Br)c5C)c4)nc3c12.

What is the InChIKey of 4-[3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]phenyl]-12-ethyl-11-methyl-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene?

The InChIKey is SAUYIQYOXAPZFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21BrN6S/c1-5-17-14(4)30-22-18(17)21-25-20(27-29(21)11-24-22)16-8-6-7-15(9-16)10-28-13(3)19(23)12(2)26-28/h6-9,11H,5,10H2,1-4H3.

What are the key properties of 4-[3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]phenyl]-12-ethyl-11-methyl-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene?

4-[3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]phenyl]-12-ethyl-11-methyl-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene has a molecular weight of 481.42 g/mol, XLogP of 5.50, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]phenyl]-12-ethyl-11-methyl-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene is sourced from PubChem (CID 17024398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).