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

C25H29Cl2N7 — CID 134324900

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

1-[1-(2,4-dichlorophenyl)ethyl]-6-[(3S,4R)-3-methyl-4-piperidin-1-ylpiperidin-1-yl]pyrazolo[3,4-b]pyrazine-3-carbonitrile (PubChem CID 134324900) has the molecular formula C25H29Cl2N7 and a molecular weight of 498.46 g/mol. Its IUPAC name is 1-[1-(2,4-dichlorophenyl)ethyl]-6-[(3S,4R)-3-methyl-4-piperidin-1-ylpiperidin-1-yl]pyrazolo[3,4-b]pyrazine-3-carbonitrile.

Molecular Properties

• Compound Name: 1-[1-(2,4-dichlorophenyl)ethyl]-6-[(3S,4R)-3-methyl-4-piperidin-1-ylpiperidin-1-yl]pyrazolo[3,4-b]pyrazine-3-carbonitrile
• PubChem CID: 134324900
• Molecular Formula: C25H29Cl2N7
• Molecular Weight: 498.46 g/mol
• Exact Mass: 497.19
• IUPAC Name: 1-[1-(2,4-dichlorophenyl)ethyl]-6-[(3S,4R)-3-methyl-4-piperidin-1-ylpiperidin-1-yl]pyrazolo[3,4-b]pyrazine-3-carbonitrile
• SMILES: CC(c1ccc(Cl)cc1Cl)n1nc(C#N)c2ncc(N3CC[C@@H](N4CCCCC4)[C@@H](C)C3)nc21
• InChI: InChI=1S/C25H29Cl2N7/c1-16-15-33(11-8-22(16)32-9-4-3-5-10-32)23-14-29-24-21(13-28)31-34(25(24)30-23)17(2)19-7-6-18(26)12-20(19)27/h6-7,12,14,16-17,22H,3-5,8-11,15H2,1-2H3/t16-,17?,22+/m0/s1
• InChIKey: XJOGPQMFXGLNLG-LWCIBLMUSA-N
• XLogP: 5.31
• TPSA: 73.87 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	498.46
LogP ≤ 5	5.31
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 1-[1-(2,4-dichlorophenyl)ethyl]-6-[(3S,4R)-3-methyl-4-piperidin-1-ylpiperidin-1-yl]pyrazolo[3,4-b]pyrazine-3-carbonitrile (CID 134324900) is 1-[1-(2,4-dichlorophenyl)ethyl]-6-[(3S,4R)-3-methyl-4-piperidin-1-ylpiperidin-1-yl]pyrazolo[3,4-b]pyrazine-3-carbonitrile.

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

The canonical SMILES for 1-[1-(2,4-dichlorophenyl)ethyl]-6-[(3S,4R)-3-methyl-4-piperidin-1-ylpiperidin-1-yl]pyrazolo[3,4-b]pyrazine-3-carbonitrile is CC(c1ccc(Cl)cc1Cl)n1nc(C#N)c2ncc(N3CC[C@@H](N4CCCCC4)[C@@H](C)C3)nc21.

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

The InChIKey is XJOGPQMFXGLNLG-LWCIBLMUSA-N. The full InChI is InChI=1S/C25H29Cl2N7/c1-16-15-33(11-8-22(16)32-9-4-3-5-10-32)23-14-29-24-21(13-28)31-34(25(24)30-23)17(2)19-7-6-18(26)12-20(19)27/h6-7,12,14,16-17,22H,3-5,8-11,15H2,1-2H3/t16-,17?,22+/m0/s1.

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

1-[1-(2,4-dichlorophenyl)ethyl]-6-[(3S,4R)-3-methyl-4-piperidin-1-ylpiperidin-1-yl]pyrazolo[3,4-b]pyrazine-3-carbonitrile has a molecular weight of 498.46 g/mol, XLogP of 5.31, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-(2,4-dichlorophenyl)ethyl]-6-[(3S,4R)-3-methyl-4-piperidin-1-ylpiperidin-1-yl]pyrazolo[3,4-b]pyrazine-3-carbonitrile is sourced from PubChem (CID 134324900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).