3-[4-(difluoromethyl)phenyl]-6-(4-ethyl-4-methylpiperidin-1-yl)-2H-pyrazolo[3,4-b]pyrazine;4-[6-(4,4-dimethylpiperidin-1-yl)-2H-pyrazolo[3,4-b]pyrazin-3-yl]benzonitrile;6-(4-ethyl-4-methylpiperidin-1-yl)-3-(4-methylsulfonylphenyl)-2H-pyrazolo[3,4-b]pyrazine;[4-[6-(4-ethyl-4-methylpiperidin-1-yl)-2H-pyrazolo[3,4-b]pyrazin-3-yl]phenyl] methanesulfonate

C79H93F2N21O5S2 — CID 159454464

About 3-[4-(difluoromethyl)phenyl]-6-(4-ethyl-4-methylpiperidin-1-yl)-2H-pyrazolo[3,4-b]pyrazine;4-[6-(4,4-dimethylpiperidin-1-yl)-2H-pyrazolo[3,4-b]pyrazin-3-yl]benzonitrile;6-(4-ethyl-4-methylpiperidin-1-yl)-3-(4-methylsulfonylphenyl)-2H-pyrazolo[3,4-b]pyrazine;[4-[6-(4-ethyl-4-methylpiperidin-1-yl)-2H-pyrazolo[3,4-b]pyrazin-3-yl]phenyl] methanesulfonate

3-[4-(difluoromethyl)phenyl]-6-(4-ethyl-4-methylpiperidin-1-yl)-2H-pyrazolo[3,4-b]pyrazine;4-[6-(4,4-dimethylpiperidin-1-yl)-2H-pyrazolo[3,4-b]pyrazin-3-yl]benzonitrile;6-(4-ethyl-4-methylpiperidin-1-yl)-3-(4-methylsulfonylphenyl)-2H-pyrazolo[3,4-b]pyrazine;[4-[6-(4-ethyl-4-methylpiperidin-1-yl)-2H-pyrazolo[3,4-b]pyrazin-3-yl]phenyl] methanesulfonate (PubChem CID 159454464) has the molecular formula C79H93F2N21O5S2 and a molecular weight of 1518.88 g/mol. Its IUPAC name is 3-[4-(difluoromethyl)phenyl]-6-(4-ethyl-4-methylpiperidin-1-yl)-2H-pyrazolo[3,4-b]pyrazine;4-[6-(4,4-dimethylpiperidin-1-yl)-2H-pyrazolo[3,4-b]pyrazin-3-yl]benzonitrile;6-(4-ethyl-4-methylpiperidin-1-yl)-3-(4-methylsulfonylphenyl)-2H-pyrazolo[3,4-b]pyrazine;[4-[6-(4-ethyl-4-methylpiperidin-1-yl)-2H-pyrazolo[3,4-b]pyrazin-3-yl]phenyl] methanesulfonate.

Molecular Properties

• Compound Name: 3-[4-(difluoromethyl)phenyl]-6-(4-ethyl-4-methylpiperidin-1-yl)-2H-pyrazolo[3,4-b]pyrazine;4-[6-(4,4-dimethylpiperidin-1-yl)-2H-pyrazolo[3,4-b]pyrazin-3-yl]benzonitrile;6-(4-ethyl-4-methylpiperidin-1-yl)-3-(4-methylsulfonylphenyl)-2H-pyrazolo[3,4-b]pyrazine;[4-[6-(4-ethyl-4-methylpiperidin-1-yl)-2H-pyrazolo[3,4-b]pyrazin-3-yl]phenyl] methanesulfonate
• PubChem CID: 159454464
• Molecular Formula: C79H93F2N21O5S2
• Molecular Weight: 1518.88 g/mol
• Exact Mass: 1517.71
• IUPAC Name: 3-[4-(difluoromethyl)phenyl]-6-(4-ethyl-4-methylpiperidin-1-yl)-2H-pyrazolo[3,4-b]pyrazine;4-[6-(4,4-dimethylpiperidin-1-yl)-2H-pyrazolo[3,4-b]pyrazin-3-yl]benzonitrile;6-(4-ethyl-4-methylpiperidin-1-yl)-3-(4-methylsulfonylphenyl)-2H-pyrazolo[3,4-b]pyrazine;[4-[6-(4-ethyl-4-methylpiperidin-1-yl)-2H-pyrazolo[3,4-b]pyrazin-3-yl]phenyl] methanesulfonate
• SMILES: CC1(C)CCN(c2cnc3c(-c4ccc(C#N)cc4)[nH]nc3n2)CC1.CCC1(C)CCN(c2cnc3c(-c4ccc(C(F)F)cc4)[nH]nc3n2)CC1.CCC1(C)CCN(c2cnc3c(-c4ccc(OS(C)(=O)=O)cc4)[nH]nc3n2)CC1.CCC1(C)CCN(c2cnc3c(-c4ccc(S(C)(=O)=O)cc4)[nH]nc3n2)CC1
• InChI: InChI=1S/C20H23F2N5.C20H25N5O3S.C20H25N5O2S.C19H20N6/c1-3-20(2)8-10-27(11-9-20)15-12-23-17-16(25-26-19(17)24-15)13-4-6-14(7-5-13)18(21)22;1-4-20(2)9-11-25(12-10-20)16-13-21-18-17(23-24-19(18)22-16)14-5-7-15(8-6-14)28-29(3,26)27;1-4-20(2)9-11-25(12-10-20)16-13-21-18-17(23-24-19(18)22-16)14-5-7-15(8-6-14)28(3,26)27;1-19(2)7-9-25(10-8-19)15-12-21-17-16(23-24-18(17)22-15)14-5-3-13(11-20)4-6-14/h4-7,12,18H,3,8-11H2,1-2H3,(H,24,25,26);5-8,13H,4,9-12H2,1-3H3,(H,22,23,24);5-8,13H,4,9-12H2,1-3H3,(H,22,23,24);3-6,12H,7-10H2,1-2H3,(H,22,23,24)
• InChIKey: LTUGQZWGOZNAHS-UHFFFAOYSA-N
• XLogP: 15.31
• TPSA: 332.10 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 22
• Rotatable Bonds: 15
• Heavy Atoms: 109
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1518.88
LogP ≤ 5	15.31
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[4-(difluoromethyl)phenyl]-6-(4-ethyl-4-methylpiperidin-1-yl)-2H-pyrazolo[3,4-b]pyrazine;4-[6-(4,4-dimethylpiperidin-1-yl)-2H-pyrazolo[3,4-b]pyrazin-3-yl]benzonitrile;6-(4-ethyl-4-methylpiperidin-1-yl)-3-(4-methylsulfonylphenyl)-2H-pyrazolo[3,4-b]pyrazine;[4-[6-(4-ethyl-4-methylpiperidin-1-yl)-2H-pyrazolo[3,4-b]pyrazin-3-yl]phenyl] methanesulfonate?

The IUPAC name of 3-[4-(difluoromethyl)phenyl]-6-(4-ethyl-4-methylpiperidin-1-yl)-2H-pyrazolo[3,4-b]pyrazine;4-[6-(4,4-dimethylpiperidin-1-yl)-2H-pyrazolo[3,4-b]pyrazin-3-yl]benzonitrile;6-(4-ethyl-4-methylpiperidin-1-yl)-3-(4-methylsulfonylphenyl)-2H-pyrazolo[3,4-b]pyrazine;[4-[6-(4-ethyl-4-methylpiperidin-1-yl)-2H-pyrazolo[3,4-b]pyrazin-3-yl]phenyl] methanesulfonate (CID 159454464) is 3-[4-(difluoromethyl)phenyl]-6-(4-ethyl-4-methylpiperidin-1-yl)-2H-pyrazolo[3,4-b]pyrazine;4-[6-(4,4-dimethylpiperidin-1-yl)-2H-pyrazolo[3,4-b]pyrazin-3-yl]benzonitrile;6-(4-ethyl-4-methylpiperidin-1-yl)-3-(4-methylsulfonylphenyl)-2H-pyrazolo[3,4-b]pyrazine;[4-[6-(4-ethyl-4-methylpiperidin-1-yl)-2H-pyrazolo[3,4-b]pyrazin-3-yl]phenyl] methanesulfonate.

What is the SMILES notation for 3-[4-(difluoromethyl)phenyl]-6-(4-ethyl-4-methylpiperidin-1-yl)-2H-pyrazolo[3,4-b]pyrazine;4-[6-(4,4-dimethylpiperidin-1-yl)-2H-pyrazolo[3,4-b]pyrazin-3-yl]benzonitrile;6-(4-ethyl-4-methylpiperidin-1-yl)-3-(4-methylsulfonylphenyl)-2H-pyrazolo[3,4-b]pyrazine;[4-[6-(4-ethyl-4-methylpiperidin-1-yl)-2H-pyrazolo[3,4-b]pyrazin-3-yl]phenyl] methanesulfonate?

The canonical SMILES for 3-[4-(difluoromethyl)phenyl]-6-(4-ethyl-4-methylpiperidin-1-yl)-2H-pyrazolo[3,4-b]pyrazine;4-[6-(4,4-dimethylpiperidin-1-yl)-2H-pyrazolo[3,4-b]pyrazin-3-yl]benzonitrile;6-(4-ethyl-4-methylpiperidin-1-yl)-3-(4-methylsulfonylphenyl)-2H-pyrazolo[3,4-b]pyrazine;[4-[6-(4-ethyl-4-methylpiperidin-1-yl)-2H-pyrazolo[3,4-b]pyrazin-3-yl]phenyl] methanesulfonate is CC1(C)CCN(c2cnc3c(-c4ccc(C#N)cc4)[nH]nc3n2)CC1.CCC1(C)CCN(c2cnc3c(-c4ccc(C(F)F)cc4)[nH]nc3n2)CC1.CCC1(C)CCN(c2cnc3c(-c4ccc(OS(C)(=O)=O)cc4)[nH]nc3n2)CC1.CCC1(C)CCN(c2cnc3c(-c4ccc(S(C)(=O)=O)cc4)[nH]nc3n2)CC1.

What is the InChIKey of 3-[4-(difluoromethyl)phenyl]-6-(4-ethyl-4-methylpiperidin-1-yl)-2H-pyrazolo[3,4-b]pyrazine;4-[6-(4,4-dimethylpiperidin-1-yl)-2H-pyrazolo[3,4-b]pyrazin-3-yl]benzonitrile;6-(4-ethyl-4-methylpiperidin-1-yl)-3-(4-methylsulfonylphenyl)-2H-pyrazolo[3,4-b]pyrazine;[4-[6-(4-ethyl-4-methylpiperidin-1-yl)-2H-pyrazolo[3,4-b]pyrazin-3-yl]phenyl] methanesulfonate?

The InChIKey is LTUGQZWGOZNAHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23F2N5.C20H25N5O3S.C20H25N5O2S.C19H20N6/c1-3-20(2)8-10-27(11-9-20)15-12-23-17-16(25-26-19(17)24-15)13-4-6-14(7-5-13)18(21)22;1-4-20(2)9-11-25(12-10-20)16-13-21-18-17(23-24-19(18)22-16)14-5-7-15(8-6-14)28-29(3,26)27;1-4-20(2)9-11-25(12-10-20)16-13-21-18-17(23-24-19(18)22-16)14-5-7-15(8-6-14)28(3,26)27;1-19(2)7-9-25(10-8-19)15-12-21-17-16(23-24-18(17)22-15)14-5-3-13(11-20)4-6-14/h4-7,12,18H,3,8-11H2,1-2H3,(H,24,25,26);5-8,13H,4,9-12H2,1-3H3,(H,22,23,24);5-8,13H,4,9-12H2,1-3H3,(H,22,23,24);3-6,12H,7-10H2,1-2H3,(H,22,23,24).

What are the key properties of 3-[4-(difluoromethyl)phenyl]-6-(4-ethyl-4-methylpiperidin-1-yl)-2H-pyrazolo[3,4-b]pyrazine;4-[6-(4,4-dimethylpiperidin-1-yl)-2H-pyrazolo[3,4-b]pyrazin-3-yl]benzonitrile;6-(4-ethyl-4-methylpiperidin-1-yl)-3-(4-methylsulfonylphenyl)-2H-pyrazolo[3,4-b]pyrazine;[4-[6-(4-ethyl-4-methylpiperidin-1-yl)-2H-pyrazolo[3,4-b]pyrazin-3-yl]phenyl] methanesulfonate?

3-[4-(difluoromethyl)phenyl]-6-(4-ethyl-4-methylpiperidin-1-yl)-2H-pyrazolo[3,4-b]pyrazine;4-[6-(4,4-dimethylpiperidin-1-yl)-2H-pyrazolo[3,4-b]pyrazin-3-yl]benzonitrile;6-(4-ethyl-4-methylpiperidin-1-yl)-3-(4-methylsulfonylphenyl)-2H-pyrazolo[3,4-b]pyrazine;[4-[6-(4-ethyl-4-methylpiperidin-1-yl)-2H-pyrazolo[3,4-b]pyrazin-3-yl]phenyl] methanesulfonate has a molecular weight of 1518.88 g/mol, XLogP of 15.31, 15 rotatable bonds, 4 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-(difluoromethyl)phenyl]-6-(4-ethyl-4-methylpiperidin-1-yl)-2H-pyrazolo[3,4-b]pyrazine;4-[6-(4,4-dimethylpiperidin-1-yl)-2H-pyrazolo[3,4-b]pyrazin-3-yl]benzonitrile;6-(4-ethyl-4-methylpiperidin-1-yl)-3-(4-methylsulfonylphenyl)-2H-pyrazolo[3,4-b]pyrazine;[4-[6-(4-ethyl-4-methylpiperidin-1-yl)-2H-pyrazolo[3,4-b]pyrazin-3-yl]phenyl] methanesulfonate is sourced from PubChem (CID 159454464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).