3-(2-chlorophenyl)-6-(4,4-dimethylazepan-1-yl)-2H-pyrazolo[3,4-b]pyrazine;3-(2-chlorophenyl)-6-(4-methylazepan-1-yl)-2H-pyrazolo[3,4-b]pyrazine;6-(4-ethyl-4-methylpiperidin-1-yl)-3-(2-fluoro-3-methylphenyl)-2H-pyrazolo[3,4-b]pyrazine;6-(4-ethyl-4-methylpiperidin-1-yl)-3-[2-fluoro-3-(trifluoromethoxy)phenyl]-2H-pyrazolo[3,4-b]pyrazine;4-[6-(4-ethyl-4-methylpiperidin-1-yl)-2H-pyrazolo[3,4-b]pyrazin-3-yl]-N,N-dimethylbenzamide

C99H115Cl2F5N26O2 — CID 158308566

About 3-(2-chlorophenyl)-6-(4,4-dimethylazepan-1-yl)-2H-pyrazolo[3,4-b]pyrazine;3-(2-chlorophenyl)-6-(4-methylazepan-1-yl)-2H-pyrazolo[3,4-b]pyrazine;6-(4-ethyl-4-methylpiperidin-1-yl)-3-(2-fluoro-3-methylphenyl)-2H-pyrazolo[3,4-b]pyrazine;6-(4-ethyl-4-methylpiperidin-1-yl)-3-[2-fluoro-3-(trifluoromethoxy)phenyl]-2H-pyrazolo[3,4-b]pyrazine;4-[6-(4-ethyl-4-methylpiperidin-1-yl)-2H-pyrazolo[3,4-b]pyrazin-3-yl]-N,N-dimethylbenzamide

3-(2-chlorophenyl)-6-(4,4-dimethylazepan-1-yl)-2H-pyrazolo[3,4-b]pyrazine;3-(2-chlorophenyl)-6-(4-methylazepan-1-yl)-2H-pyrazolo[3,4-b]pyrazine;6-(4-ethyl-4-methylpiperidin-1-yl)-3-(2-fluoro-3-methylphenyl)-2H-pyrazolo[3,4-b]pyrazine;6-(4-ethyl-4-methylpiperidin-1-yl)-3-[2-fluoro-3-(trifluoromethoxy)phenyl]-2H-pyrazolo[3,4-b]pyrazine;4-[6-(4-ethyl-4-methylpiperidin-1-yl)-2H-pyrazolo[3,4-b]pyrazin-3-yl]-N,N-dimethylbenzamide (PubChem CID 158308566) has the molecular formula C99H115Cl2F5N26O2 and a molecular weight of 1867.08 g/mol. Its IUPAC name is 3-(2-chlorophenyl)-6-(4,4-dimethylazepan-1-yl)-2H-pyrazolo[3,4-b]pyrazine;3-(2-chlorophenyl)-6-(4-methylazepan-1-yl)-2H-pyrazolo[3,4-b]pyrazine;6-(4-ethyl-4-methylpiperidin-1-yl)-3-(2-fluoro-3-methylphenyl)-2H-pyrazolo[3,4-b]pyrazine;6-(4-ethyl-4-methylpiperidin-1-yl)-3-[2-fluoro-3-(trifluoromethoxy)phenyl]-2H-pyrazolo[3,4-b]pyrazine;4-[6-(4-ethyl-4-methylpiperidin-1-yl)-2H-pyrazolo[3,4-b]pyrazin-3-yl]-N,N-dimethylbenzamide.

Molecular Properties

• Compound Name: 3-(2-chlorophenyl)-6-(4,4-dimethylazepan-1-yl)-2H-pyrazolo[3,4-b]pyrazine;3-(2-chlorophenyl)-6-(4-methylazepan-1-yl)-2H-pyrazolo[3,4-b]pyrazine;6-(4-ethyl-4-methylpiperidin-1-yl)-3-(2-fluoro-3-methylphenyl)-2H-pyrazolo[3,4-b]pyrazine;6-(4-ethyl-4-methylpiperidin-1-yl)-3-[2-fluoro-3-(trifluoromethoxy)phenyl]-2H-pyrazolo[3,4-b]pyrazine;4-[6-(4-ethyl-4-methylpiperidin-1-yl)-2H-pyrazolo[3,4-b]pyrazin-3-yl]-N,N-dimethylbenzamide
• PubChem CID: 158308566
• Molecular Formula: C99H115Cl2F5N26O2
• Molecular Weight: 1867.08 g/mol
• Exact Mass: 1864.90
• IUPAC Name: 3-(2-chlorophenyl)-6-(4,4-dimethylazepan-1-yl)-2H-pyrazolo[3,4-b]pyrazine;3-(2-chlorophenyl)-6-(4-methylazepan-1-yl)-2H-pyrazolo[3,4-b]pyrazine;6-(4-ethyl-4-methylpiperidin-1-yl)-3-(2-fluoro-3-methylphenyl)-2H-pyrazolo[3,4-b]pyrazine;6-(4-ethyl-4-methylpiperidin-1-yl)-3-[2-fluoro-3-(trifluoromethoxy)phenyl]-2H-pyrazolo[3,4-b]pyrazine;4-[6-(4-ethyl-4-methylpiperidin-1-yl)-2H-pyrazolo[3,4-b]pyrazin-3-yl]-N,N-dimethylbenzamide
• SMILES: CC1(C)CCCN(c2cnc3c(-c4ccccc4Cl)[nH]nc3n2)CC1.CC1CCCN(c2cnc3c(-c4ccccc4Cl)[nH]nc3n2)CC1.CCC1(C)CCN(c2cnc3c(-c4ccc(C(=O)N(C)C)cc4)[nH]nc3n2)CC1.CCC1(C)CCN(c2cnc3c(-c4cccc(C)c4F)[nH]nc3n2)CC1.CCC1(C)CCN(c2cnc3c(-c4cccc(OC(F)(F)F)c4F)[nH]nc3n2)CC1
• InChI: InChI=1S/C22H28N6O.C20H21F4N5O.C20H24FN5.C19H22ClN5.C18H20ClN5/c1-5-22(2)10-12-28(13-11-22)17-14-23-19-18(25-26-20(19)24-17)15-6-8-16(9-7-15)21(29)27(3)4;1-3-19(2)7-9-29(10-8-19)14-11-25-17-16(27-28-18(17)26-14)12-5-4-6-13(15(12)21)30-20(22,23)24;1-4-20(3)8-10-26(11-9-20)15-12-22-18-17(24-25-19(18)23-15)14-7-5-6-13(2)16(14)21;1-19(2)8-5-10-25(11-9-19)15-12-21-17-16(23-24-18(17)22-15)13-6-3-4-7-14(13)20;1-12-5-4-9-24(10-8-12)15-11-20-17-16(22-23-18(17)21-15)13-6-2-3-7-14(13)19/h6-9,14H,5,10-13H2,1-4H3,(H,24,25,26);4-6,11H,3,7-10H2,1-2H3,(H,26,27,28);5-7,12H,4,8-11H2,1-3H3,(H,23,24,25);3-4,6-7,12H,5,8-11H2,1-2H3,(H,22,23,24);2-3,6-7,11-12H,4-5,8-10H2,1H3,(H,21,22,23)
• InChIKey: GNJZTWQVWSXFAQ-UHFFFAOYSA-N
• XLogP: 22.29
• TPSA: 318.04 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 22
• Rotatable Bonds: 15
• Heavy Atoms: 134
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1867.08
LogP ≤ 5	22.29
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	22

Frequently Asked Questions

What is the IUPAC name of 3-(2-chlorophenyl)-6-(4,4-dimethylazepan-1-yl)-2H-pyrazolo[3,4-b]pyrazine;3-(2-chlorophenyl)-6-(4-methylazepan-1-yl)-2H-pyrazolo[3,4-b]pyrazine;6-(4-ethyl-4-methylpiperidin-1-yl)-3-(2-fluoro-3-methylphenyl)-2H-pyrazolo[3,4-b]pyrazine;6-(4-ethyl-4-methylpiperidin-1-yl)-3-[2-fluoro-3-(trifluoromethoxy)phenyl]-2H-pyrazolo[3,4-b]pyrazine;4-[6-(4-ethyl-4-methylpiperidin-1-yl)-2H-pyrazolo[3,4-b]pyrazin-3-yl]-N,N-dimethylbenzamide?

The IUPAC name of 3-(2-chlorophenyl)-6-(4,4-dimethylazepan-1-yl)-2H-pyrazolo[3,4-b]pyrazine;3-(2-chlorophenyl)-6-(4-methylazepan-1-yl)-2H-pyrazolo[3,4-b]pyrazine;6-(4-ethyl-4-methylpiperidin-1-yl)-3-(2-fluoro-3-methylphenyl)-2H-pyrazolo[3,4-b]pyrazine;6-(4-ethyl-4-methylpiperidin-1-yl)-3-[2-fluoro-3-(trifluoromethoxy)phenyl]-2H-pyrazolo[3,4-b]pyrazine;4-[6-(4-ethyl-4-methylpiperidin-1-yl)-2H-pyrazolo[3,4-b]pyrazin-3-yl]-N,N-dimethylbenzamide (CID 158308566) is 3-(2-chlorophenyl)-6-(4,4-dimethylazepan-1-yl)-2H-pyrazolo[3,4-b]pyrazine;3-(2-chlorophenyl)-6-(4-methylazepan-1-yl)-2H-pyrazolo[3,4-b]pyrazine;6-(4-ethyl-4-methylpiperidin-1-yl)-3-(2-fluoro-3-methylphenyl)-2H-pyrazolo[3,4-b]pyrazine;6-(4-ethyl-4-methylpiperidin-1-yl)-3-[2-fluoro-3-(trifluoromethoxy)phenyl]-2H-pyrazolo[3,4-b]pyrazine;4-[6-(4-ethyl-4-methylpiperidin-1-yl)-2H-pyrazolo[3,4-b]pyrazin-3-yl]-N,N-dimethylbenzamide.

What is the SMILES notation for 3-(2-chlorophenyl)-6-(4,4-dimethylazepan-1-yl)-2H-pyrazolo[3,4-b]pyrazine;3-(2-chlorophenyl)-6-(4-methylazepan-1-yl)-2H-pyrazolo[3,4-b]pyrazine;6-(4-ethyl-4-methylpiperidin-1-yl)-3-(2-fluoro-3-methylphenyl)-2H-pyrazolo[3,4-b]pyrazine;6-(4-ethyl-4-methylpiperidin-1-yl)-3-[2-fluoro-3-(trifluoromethoxy)phenyl]-2H-pyrazolo[3,4-b]pyrazine;4-[6-(4-ethyl-4-methylpiperidin-1-yl)-2H-pyrazolo[3,4-b]pyrazin-3-yl]-N,N-dimethylbenzamide?

The canonical SMILES for 3-(2-chlorophenyl)-6-(4,4-dimethylazepan-1-yl)-2H-pyrazolo[3,4-b]pyrazine;3-(2-chlorophenyl)-6-(4-methylazepan-1-yl)-2H-pyrazolo[3,4-b]pyrazine;6-(4-ethyl-4-methylpiperidin-1-yl)-3-(2-fluoro-3-methylphenyl)-2H-pyrazolo[3,4-b]pyrazine;6-(4-ethyl-4-methylpiperidin-1-yl)-3-[2-fluoro-3-(trifluoromethoxy)phenyl]-2H-pyrazolo[3,4-b]pyrazine;4-[6-(4-ethyl-4-methylpiperidin-1-yl)-2H-pyrazolo[3,4-b]pyrazin-3-yl]-N,N-dimethylbenzamide is CC1(C)CCCN(c2cnc3c(-c4ccccc4Cl)[nH]nc3n2)CC1.CC1CCCN(c2cnc3c(-c4ccccc4Cl)[nH]nc3n2)CC1.CCC1(C)CCN(c2cnc3c(-c4ccc(C(=O)N(C)C)cc4)[nH]nc3n2)CC1.CCC1(C)CCN(c2cnc3c(-c4cccc(C)c4F)[nH]nc3n2)CC1.CCC1(C)CCN(c2cnc3c(-c4cccc(OC(F)(F)F)c4F)[nH]nc3n2)CC1.

What is the InChIKey of 3-(2-chlorophenyl)-6-(4,4-dimethylazepan-1-yl)-2H-pyrazolo[3,4-b]pyrazine;3-(2-chlorophenyl)-6-(4-methylazepan-1-yl)-2H-pyrazolo[3,4-b]pyrazine;6-(4-ethyl-4-methylpiperidin-1-yl)-3-(2-fluoro-3-methylphenyl)-2H-pyrazolo[3,4-b]pyrazine;6-(4-ethyl-4-methylpiperidin-1-yl)-3-[2-fluoro-3-(trifluoromethoxy)phenyl]-2H-pyrazolo[3,4-b]pyrazine;4-[6-(4-ethyl-4-methylpiperidin-1-yl)-2H-pyrazolo[3,4-b]pyrazin-3-yl]-N,N-dimethylbenzamide?

The InChIKey is GNJZTWQVWSXFAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N6O.C20H21F4N5O.C20H24FN5.C19H22ClN5.C18H20ClN5/c1-5-22(2)10-12-28(13-11-22)17-14-23-19-18(25-26-20(19)24-17)15-6-8-16(9-7-15)21(29)27(3)4;1-3-19(2)7-9-29(10-8-19)14-11-25-17-16(27-28-18(17)26-14)12-5-4-6-13(15(12)21)30-20(22,23)24;1-4-20(3)8-10-26(11-9-20)15-12-22-18-17(24-25-19(18)23-15)14-7-5-6-13(2)16(14)21;1-19(2)8-5-10-25(11-9-19)15-12-21-17-16(23-24-18(17)22-15)13-6-3-4-7-14(13)20;1-12-5-4-9-24(10-8-12)15-11-20-17-16(22-23-18(17)21-15)13-6-2-3-7-14(13)19/h6-9,14H,5,10-13H2,1-4H3,(H,24,25,26);4-6,11H,3,7-10H2,1-2H3,(H,26,27,28);5-7,12H,4,8-11H2,1-3H3,(H,23,24,25);3-4,6-7,12H,5,8-11H2,1-2H3,(H,22,23,24);2-3,6-7,11-12H,4-5,8-10H2,1H3,(H,21,22,23).

What are the key properties of 3-(2-chlorophenyl)-6-(4,4-dimethylazepan-1-yl)-2H-pyrazolo[3,4-b]pyrazine;3-(2-chlorophenyl)-6-(4-methylazepan-1-yl)-2H-pyrazolo[3,4-b]pyrazine;6-(4-ethyl-4-methylpiperidin-1-yl)-3-(2-fluoro-3-methylphenyl)-2H-pyrazolo[3,4-b]pyrazine;6-(4-ethyl-4-methylpiperidin-1-yl)-3-[2-fluoro-3-(trifluoromethoxy)phenyl]-2H-pyrazolo[3,4-b]pyrazine;4-[6-(4-ethyl-4-methylpiperidin-1-yl)-2H-pyrazolo[3,4-b]pyrazin-3-yl]-N,N-dimethylbenzamide?

3-(2-chlorophenyl)-6-(4,4-dimethylazepan-1-yl)-2H-pyrazolo[3,4-b]pyrazine;3-(2-chlorophenyl)-6-(4-methylazepan-1-yl)-2H-pyrazolo[3,4-b]pyrazine;6-(4-ethyl-4-methylpiperidin-1-yl)-3-(2-fluoro-3-methylphenyl)-2H-pyrazolo[3,4-b]pyrazine;6-(4-ethyl-4-methylpiperidin-1-yl)-3-[2-fluoro-3-(trifluoromethoxy)phenyl]-2H-pyrazolo[3,4-b]pyrazine;4-[6-(4-ethyl-4-methylpiperidin-1-yl)-2H-pyrazolo[3,4-b]pyrazin-3-yl]-N,N-dimethylbenzamide has a molecular weight of 1867.08 g/mol, XLogP of 22.29, 15 rotatable bonds, 5 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(2-chlorophenyl)-6-(4,4-dimethylazepan-1-yl)-2H-pyrazolo[3,4-b]pyrazine;3-(2-chlorophenyl)-6-(4-methylazepan-1-yl)-2H-pyrazolo[3,4-b]pyrazine;6-(4-ethyl-4-methylpiperidin-1-yl)-3-(2-fluoro-3-methylphenyl)-2H-pyrazolo[3,4-b]pyrazine;6-(4-ethyl-4-methylpiperidin-1-yl)-3-[2-fluoro-3-(trifluoromethoxy)phenyl]-2H-pyrazolo[3,4-b]pyrazine;4-[6-(4-ethyl-4-methylpiperidin-1-yl)-2H-pyrazolo[3,4-b]pyrazin-3-yl]-N,N-dimethylbenzamide is sourced from PubChem (CID 158308566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).