3-bromo-2-methyl-7-(2,4,6-trimethylphenyl)-5,6-dihydro-4H-pyrazolo[3,4-b]pyridine;2-methyl-3-methylsulfanyl-7-(2,4,6-trimethylphenyl)-5,6-dihydro-4H-pyrazolo[3,4-b]pyridine;2-methyl-3-methylsulfonyl-7-(2,4,6-trimethylphenyl)-5,6-dihydro-4H-pyrazolo[3,4-b]pyridine

C50H66BrN9O2S2 — CID 161202652

About 3-bromo-2-methyl-7-(2,4,6-trimethylphenyl)-5,6-dihydro-4H-pyrazolo[3,4-b]pyridine;2-methyl-3-methylsulfanyl-7-(2,4,6-trimethylphenyl)-5,6-dihydro-4H-pyrazolo[3,4-b]pyridine;2-methyl-3-methylsulfonyl-7-(2,4,6-trimethylphenyl)-5,6-dihydro-4H-pyrazolo[3,4-b]pyridine

3-bromo-2-methyl-7-(2,4,6-trimethylphenyl)-5,6-dihydro-4H-pyrazolo[3,4-b]pyridine;2-methyl-3-methylsulfanyl-7-(2,4,6-trimethylphenyl)-5,6-dihydro-4H-pyrazolo[3,4-b]pyridine;2-methyl-3-methylsulfonyl-7-(2,4,6-trimethylphenyl)-5,6-dihydro-4H-pyrazolo[3,4-b]pyridine (PubChem CID 161202652) has the molecular formula C50H66BrN9O2S2 and a molecular weight of 969.18 g/mol. Its IUPAC name is 3-bromo-2-methyl-7-(2,4,6-trimethylphenyl)-5,6-dihydro-4H-pyrazolo[3,4-b]pyridine;2-methyl-3-methylsulfanyl-7-(2,4,6-trimethylphenyl)-5,6-dihydro-4H-pyrazolo[3,4-b]pyridine;2-methyl-3-methylsulfonyl-7-(2,4,6-trimethylphenyl)-5,6-dihydro-4H-pyrazolo[3,4-b]pyridine.

Molecular Properties

• Compound Name: 3-bromo-2-methyl-7-(2,4,6-trimethylphenyl)-5,6-dihydro-4H-pyrazolo[3,4-b]pyridine;2-methyl-3-methylsulfanyl-7-(2,4,6-trimethylphenyl)-5,6-dihydro-4H-pyrazolo[3,4-b]pyridine;2-methyl-3-methylsulfonyl-7-(2,4,6-trimethylphenyl)-5,6-dihydro-4H-pyrazolo[3,4-b]pyridine
• PubChem CID: 161202652
• Molecular Formula: C50H66BrN9O2S2
• Molecular Weight: 969.18 g/mol
• Exact Mass: 967.40
• IUPAC Name: 3-bromo-2-methyl-7-(2,4,6-trimethylphenyl)-5,6-dihydro-4H-pyrazolo[3,4-b]pyridine;2-methyl-3-methylsulfanyl-7-(2,4,6-trimethylphenyl)-5,6-dihydro-4H-pyrazolo[3,4-b]pyridine;2-methyl-3-methylsulfonyl-7-(2,4,6-trimethylphenyl)-5,6-dihydro-4H-pyrazolo[3,4-b]pyridine
• SMILES: CSc1c2c(nn1C)N(c1c(C)cc(C)cc1C)CCC2.Cc1cc(C)c(N2CCCc3c2nn(C)c3Br)c(C)c1.Cc1cc(C)c(N2CCCc3c2nn(C)c3S(C)(=O)=O)c(C)c1
• InChI: InChI=1S/C17H23N3O2S.C17H23N3S.C16H20BrN3/c1-11-9-12(2)15(13(3)10-11)20-8-6-7-14-16(20)18-19(4)17(14)23(5,21)22;1-11-9-12(2)15(13(3)10-11)20-8-6-7-14-16(20)18-19(4)17(14)21-5;1-10-8-11(2)14(12(3)9-10)20-7-5-6-13-15(17)19(4)18-16(13)20/h9-10H,6-8H2,1-5H3;9-10H,6-8H2,1-5H3;8-9H,5-7H2,1-4H3
• InChIKey: UVEMIAVHJPZSKB-UHFFFAOYSA-N
• XLogP: 11.18
• TPSA: 97.32 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 5
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	969.18
LogP ≤ 5	11.18
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 3-bromo-2-methyl-7-(2,4,6-trimethylphenyl)-5,6-dihydro-4H-pyrazolo[3,4-b]pyridine;2-methyl-3-methylsulfanyl-7-(2,4,6-trimethylphenyl)-5,6-dihydro-4H-pyrazolo[3,4-b]pyridine;2-methyl-3-methylsulfonyl-7-(2,4,6-trimethylphenyl)-5,6-dihydro-4H-pyrazolo[3,4-b]pyridine?

The IUPAC name of 3-bromo-2-methyl-7-(2,4,6-trimethylphenyl)-5,6-dihydro-4H-pyrazolo[3,4-b]pyridine;2-methyl-3-methylsulfanyl-7-(2,4,6-trimethylphenyl)-5,6-dihydro-4H-pyrazolo[3,4-b]pyridine;2-methyl-3-methylsulfonyl-7-(2,4,6-trimethylphenyl)-5,6-dihydro-4H-pyrazolo[3,4-b]pyridine (CID 161202652) is 3-bromo-2-methyl-7-(2,4,6-trimethylphenyl)-5,6-dihydro-4H-pyrazolo[3,4-b]pyridine;2-methyl-3-methylsulfanyl-7-(2,4,6-trimethylphenyl)-5,6-dihydro-4H-pyrazolo[3,4-b]pyridine;2-methyl-3-methylsulfonyl-7-(2,4,6-trimethylphenyl)-5,6-dihydro-4H-pyrazolo[3,4-b]pyridine.

What is the SMILES notation for 3-bromo-2-methyl-7-(2,4,6-trimethylphenyl)-5,6-dihydro-4H-pyrazolo[3,4-b]pyridine;2-methyl-3-methylsulfanyl-7-(2,4,6-trimethylphenyl)-5,6-dihydro-4H-pyrazolo[3,4-b]pyridine;2-methyl-3-methylsulfonyl-7-(2,4,6-trimethylphenyl)-5,6-dihydro-4H-pyrazolo[3,4-b]pyridine?

The canonical SMILES for 3-bromo-2-methyl-7-(2,4,6-trimethylphenyl)-5,6-dihydro-4H-pyrazolo[3,4-b]pyridine;2-methyl-3-methylsulfanyl-7-(2,4,6-trimethylphenyl)-5,6-dihydro-4H-pyrazolo[3,4-b]pyridine;2-methyl-3-methylsulfonyl-7-(2,4,6-trimethylphenyl)-5,6-dihydro-4H-pyrazolo[3,4-b]pyridine is CSc1c2c(nn1C)N(c1c(C)cc(C)cc1C)CCC2.Cc1cc(C)c(N2CCCc3c2nn(C)c3Br)c(C)c1.Cc1cc(C)c(N2CCCc3c2nn(C)c3S(C)(=O)=O)c(C)c1.

What is the InChIKey of 3-bromo-2-methyl-7-(2,4,6-trimethylphenyl)-5,6-dihydro-4H-pyrazolo[3,4-b]pyridine;2-methyl-3-methylsulfanyl-7-(2,4,6-trimethylphenyl)-5,6-dihydro-4H-pyrazolo[3,4-b]pyridine;2-methyl-3-methylsulfonyl-7-(2,4,6-trimethylphenyl)-5,6-dihydro-4H-pyrazolo[3,4-b]pyridine?

The InChIKey is UVEMIAVHJPZSKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3O2S.C17H23N3S.C16H20BrN3/c1-11-9-12(2)15(13(3)10-11)20-8-6-7-14-16(20)18-19(4)17(14)23(5,21)22;1-11-9-12(2)15(13(3)10-11)20-8-6-7-14-16(20)18-19(4)17(14)21-5;1-10-8-11(2)14(12(3)9-10)20-7-5-6-13-15(17)19(4)18-16(13)20/h9-10H,6-8H2,1-5H3;9-10H,6-8H2,1-5H3;8-9H,5-7H2,1-4H3.

What are the key properties of 3-bromo-2-methyl-7-(2,4,6-trimethylphenyl)-5,6-dihydro-4H-pyrazolo[3,4-b]pyridine;2-methyl-3-methylsulfanyl-7-(2,4,6-trimethylphenyl)-5,6-dihydro-4H-pyrazolo[3,4-b]pyridine;2-methyl-3-methylsulfonyl-7-(2,4,6-trimethylphenyl)-5,6-dihydro-4H-pyrazolo[3,4-b]pyridine?

3-bromo-2-methyl-7-(2,4,6-trimethylphenyl)-5,6-dihydro-4H-pyrazolo[3,4-b]pyridine;2-methyl-3-methylsulfanyl-7-(2,4,6-trimethylphenyl)-5,6-dihydro-4H-pyrazolo[3,4-b]pyridine;2-methyl-3-methylsulfonyl-7-(2,4,6-trimethylphenyl)-5,6-dihydro-4H-pyrazolo[3,4-b]pyridine has a molecular weight of 969.18 g/mol, XLogP of 11.18, 5 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 3-bromo-2-methyl-7-(2,4,6-trimethylphenyl)-5,6-dihydro-4H-pyrazolo[3,4-b]pyridine;2-methyl-3-methylsulfanyl-7-(2,4,6-trimethylphenyl)-5,6-dihydro-4H-pyrazolo[3,4-b]pyridine;2-methyl-3-methylsulfonyl-7-(2,4,6-trimethylphenyl)-5,6-dihydro-4H-pyrazolo[3,4-b]pyridine is sourced from PubChem (CID 161202652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).