1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methyl-6-[3-methyl-4-(2-methylpyrrolidin-1-yl)piperidin-1-yl]pyrazolo[3,4-b]pyrazine

C25H32Cl2N6 — CID 134324944

About 1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methyl-6-[3-methyl-4-(2-methylpyrrolidin-1-yl)piperidin-1-yl]pyrazolo[3,4-b]pyrazine

1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methyl-6-[3-methyl-4-(2-methylpyrrolidin-1-yl)piperidin-1-yl]pyrazolo[3,4-b]pyrazine (PubChem CID 134324944) has the molecular formula C25H32Cl2N6 and a molecular weight of 487.48 g/mol. Its IUPAC name is 1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methyl-6-[3-methyl-4-(2-methylpyrrolidin-1-yl)piperidin-1-yl]pyrazolo[3,4-b]pyrazine.

Molecular Properties

• Compound Name: 1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methyl-6-[3-methyl-4-(2-methylpyrrolidin-1-yl)piperidin-1-yl]pyrazolo[3,4-b]pyrazine
• PubChem CID: 134324944
• Molecular Formula: C25H32Cl2N6
• Molecular Weight: 487.48 g/mol
• Exact Mass: 486.21
• IUPAC Name: 1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methyl-6-[3-methyl-4-(2-methylpyrrolidin-1-yl)piperidin-1-yl]pyrazolo[3,4-b]pyrazine
• SMILES: Cc1nn([C@H](C)c2ccc(Cl)cc2Cl)c2nc(N3CCC(N4CCCC4C)C(C)C3)cnc12
• InChI: InChI=1S/C25H32Cl2N6/c1-15-14-31(11-9-22(15)32-10-5-6-16(32)2)23-13-28-24-17(3)30-33(25(24)29-23)18(4)20-8-7-19(26)12-21(20)27/h7-8,12-13,15-16,18,22H,5-6,9-11,14H2,1-4H3/t15?,16?,18-,22?/m1/s1
• InChIKey: MHYORVPBRVOLMW-WTZLGLHKSA-N
• XLogP: 5.75
• TPSA: 50.08 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	487.48
LogP ≤ 5	5.75
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methyl-6-[3-methyl-4-(2-methylpyrrolidin-1-yl)piperidin-1-yl]pyrazolo[3,4-b]pyrazine?

The IUPAC name of 1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methyl-6-[3-methyl-4-(2-methylpyrrolidin-1-yl)piperidin-1-yl]pyrazolo[3,4-b]pyrazine (CID 134324944) is 1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methyl-6-[3-methyl-4-(2-methylpyrrolidin-1-yl)piperidin-1-yl]pyrazolo[3,4-b]pyrazine.

What is the SMILES notation for 1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methyl-6-[3-methyl-4-(2-methylpyrrolidin-1-yl)piperidin-1-yl]pyrazolo[3,4-b]pyrazine?

The canonical SMILES for 1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methyl-6-[3-methyl-4-(2-methylpyrrolidin-1-yl)piperidin-1-yl]pyrazolo[3,4-b]pyrazine is Cc1nn([C@H](C)c2ccc(Cl)cc2Cl)c2nc(N3CCC(N4CCCC4C)C(C)C3)cnc12.

What is the InChIKey of 1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methyl-6-[3-methyl-4-(2-methylpyrrolidin-1-yl)piperidin-1-yl]pyrazolo[3,4-b]pyrazine?

The InChIKey is MHYORVPBRVOLMW-WTZLGLHKSA-N. The full InChI is InChI=1S/C25H32Cl2N6/c1-15-14-31(11-9-22(15)32-10-5-6-16(32)2)23-13-28-24-17(3)30-33(25(24)29-23)18(4)20-8-7-19(26)12-21(20)27/h7-8,12-13,15-16,18,22H,5-6,9-11,14H2,1-4H3/t15?,16?,18-,22?/m1/s1.

What are the key properties of 1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methyl-6-[3-methyl-4-(2-methylpyrrolidin-1-yl)piperidin-1-yl]pyrazolo[3,4-b]pyrazine?

1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methyl-6-[3-methyl-4-(2-methylpyrrolidin-1-yl)piperidin-1-yl]pyrazolo[3,4-b]pyrazine has a molecular weight of 487.48 g/mol, XLogP of 5.75, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methyl-6-[3-methyl-4-(2-methylpyrrolidin-1-yl)piperidin-1-yl]pyrazolo[3,4-b]pyrazine is sourced from PubChem (CID 134324944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).