1-[1-(2,4-dichlorophenyl)ethyl]-6-(3-ethyl-4-piperidin-1-ylpiperidin-1-yl)pyrazolo[3,4-b]pyrazine-3-carboxylic acid;ethyl 1-[1-(2,4-dichlorophenyl)ethyl]-6-(3-ethyl-4-piperidin-1-ylpiperidin-1-yl)pyrazolo[3,4-b]pyrazine-3-carboxylate

C54H68Cl4N12O4 — CID 158955556

About 1-[1-(2,4-dichlorophenyl)ethyl]-6-(3-ethyl-4-piperidin-1-ylpiperidin-1-yl)pyrazolo[3,4-b]pyrazine-3-carboxylic acid;ethyl 1-[1-(2,4-dichlorophenyl)ethyl]-6-(3-ethyl-4-piperidin-1-ylpiperidin-1-yl)pyrazolo[3,4-b]pyrazine-3-carboxylate

1-[1-(2,4-dichlorophenyl)ethyl]-6-(3-ethyl-4-piperidin-1-ylpiperidin-1-yl)pyrazolo[3,4-b]pyrazine-3-carboxylic acid;ethyl 1-[1-(2,4-dichlorophenyl)ethyl]-6-(3-ethyl-4-piperidin-1-ylpiperidin-1-yl)pyrazolo[3,4-b]pyrazine-3-carboxylate (PubChem CID 158955556) has the molecular formula C54H68Cl4N12O4 and a molecular weight of 1091.03 g/mol. Its IUPAC name is 1-[1-(2,4-dichlorophenyl)ethyl]-6-(3-ethyl-4-piperidin-1-ylpiperidin-1-yl)pyrazolo[3,4-b]pyrazine-3-carboxylic acid;ethyl 1-[1-(2,4-dichlorophenyl)ethyl]-6-(3-ethyl-4-piperidin-1-ylpiperidin-1-yl)pyrazolo[3,4-b]pyrazine-3-carboxylate.

Molecular Properties

• Compound Name: 1-[1-(2,4-dichlorophenyl)ethyl]-6-(3-ethyl-4-piperidin-1-ylpiperidin-1-yl)pyrazolo[3,4-b]pyrazine-3-carboxylic acid;ethyl 1-[1-(2,4-dichlorophenyl)ethyl]-6-(3-ethyl-4-piperidin-1-ylpiperidin-1-yl)pyrazolo[3,4-b]pyrazine-3-carboxylate
• PubChem CID: 158955556
• Molecular Formula: C54H68Cl4N12O4
• Molecular Weight: 1091.03 g/mol
• Exact Mass: 1088.42
• IUPAC Name: 1-[1-(2,4-dichlorophenyl)ethyl]-6-(3-ethyl-4-piperidin-1-ylpiperidin-1-yl)pyrazolo[3,4-b]pyrazine-3-carboxylic acid;ethyl 1-[1-(2,4-dichlorophenyl)ethyl]-6-(3-ethyl-4-piperidin-1-ylpiperidin-1-yl)pyrazolo[3,4-b]pyrazine-3-carboxylate
• SMILES: CCC1CN(c2cnc3c(C(=O)O)nn(C(C)c4ccc(Cl)cc4Cl)c3n2)CCC1N1CCCCC1.CCOC(=O)c1nn(C(C)c2ccc(Cl)cc2Cl)c2nc(N3CCC(N4CCCCC4)C(CC)C3)cnc12
• InChI: InChI=1S/C28H36Cl2N6O2.C26H32Cl2N6O2/c1-4-19-17-35(14-11-23(19)34-12-7-6-8-13-34)24-16-31-25-26(28(37)38-5-2)33-36(27(25)32-24)18(3)21-10-9-20(29)15-22(21)30;1-3-17-15-33(12-9-21(17)32-10-5-4-6-11-32)22-14-29-23-24(26(35)36)31-34(25(23)30-22)16(2)19-8-7-18(27)13-20(19)28/h9-10,15-16,18-19,23H,4-8,11-14,17H2,1-3H3;7-8,13-14,16-17,21H,3-6,9-12,15H2,1-2H3,(H,35,36)
• InChIKey: JLYOLLLNFLLQJU-UHFFFAOYSA-N
• XLogP: 11.54
• TPSA: 163.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 15
• Rotatable Bonds: 13
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1091.03
LogP ≤ 5	11.54
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	15

Frequently Asked Questions

What is the IUPAC name of 1-[1-(2,4-dichlorophenyl)ethyl]-6-(3-ethyl-4-piperidin-1-ylpiperidin-1-yl)pyrazolo[3,4-b]pyrazine-3-carboxylic acid;ethyl 1-[1-(2,4-dichlorophenyl)ethyl]-6-(3-ethyl-4-piperidin-1-ylpiperidin-1-yl)pyrazolo[3,4-b]pyrazine-3-carboxylate?

The IUPAC name of 1-[1-(2,4-dichlorophenyl)ethyl]-6-(3-ethyl-4-piperidin-1-ylpiperidin-1-yl)pyrazolo[3,4-b]pyrazine-3-carboxylic acid;ethyl 1-[1-(2,4-dichlorophenyl)ethyl]-6-(3-ethyl-4-piperidin-1-ylpiperidin-1-yl)pyrazolo[3,4-b]pyrazine-3-carboxylate (CID 158955556) is 1-[1-(2,4-dichlorophenyl)ethyl]-6-(3-ethyl-4-piperidin-1-ylpiperidin-1-yl)pyrazolo[3,4-b]pyrazine-3-carboxylic acid;ethyl 1-[1-(2,4-dichlorophenyl)ethyl]-6-(3-ethyl-4-piperidin-1-ylpiperidin-1-yl)pyrazolo[3,4-b]pyrazine-3-carboxylate.

What is the SMILES notation for 1-[1-(2,4-dichlorophenyl)ethyl]-6-(3-ethyl-4-piperidin-1-ylpiperidin-1-yl)pyrazolo[3,4-b]pyrazine-3-carboxylic acid;ethyl 1-[1-(2,4-dichlorophenyl)ethyl]-6-(3-ethyl-4-piperidin-1-ylpiperidin-1-yl)pyrazolo[3,4-b]pyrazine-3-carboxylate?

The canonical SMILES for 1-[1-(2,4-dichlorophenyl)ethyl]-6-(3-ethyl-4-piperidin-1-ylpiperidin-1-yl)pyrazolo[3,4-b]pyrazine-3-carboxylic acid;ethyl 1-[1-(2,4-dichlorophenyl)ethyl]-6-(3-ethyl-4-piperidin-1-ylpiperidin-1-yl)pyrazolo[3,4-b]pyrazine-3-carboxylate is CCC1CN(c2cnc3c(C(=O)O)nn(C(C)c4ccc(Cl)cc4Cl)c3n2)CCC1N1CCCCC1.CCOC(=O)c1nn(C(C)c2ccc(Cl)cc2Cl)c2nc(N3CCC(N4CCCCC4)C(CC)C3)cnc12.

What is the InChIKey of 1-[1-(2,4-dichlorophenyl)ethyl]-6-(3-ethyl-4-piperidin-1-ylpiperidin-1-yl)pyrazolo[3,4-b]pyrazine-3-carboxylic acid;ethyl 1-[1-(2,4-dichlorophenyl)ethyl]-6-(3-ethyl-4-piperidin-1-ylpiperidin-1-yl)pyrazolo[3,4-b]pyrazine-3-carboxylate?

The InChIKey is JLYOLLLNFLLQJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36Cl2N6O2.C26H32Cl2N6O2/c1-4-19-17-35(14-11-23(19)34-12-7-6-8-13-34)24-16-31-25-26(28(37)38-5-2)33-36(27(25)32-24)18(3)21-10-9-20(29)15-22(21)30;1-3-17-15-33(12-9-21(17)32-10-5-4-6-11-32)22-14-29-23-24(26(35)36)31-34(25(23)30-22)16(2)19-8-7-18(27)13-20(19)28/h9-10,15-16,18-19,23H,4-8,11-14,17H2,1-3H3;7-8,13-14,16-17,21H,3-6,9-12,15H2,1-2H3,(H,35,36).

What are the key properties of 1-[1-(2,4-dichlorophenyl)ethyl]-6-(3-ethyl-4-piperidin-1-ylpiperidin-1-yl)pyrazolo[3,4-b]pyrazine-3-carboxylic acid;ethyl 1-[1-(2,4-dichlorophenyl)ethyl]-6-(3-ethyl-4-piperidin-1-ylpiperidin-1-yl)pyrazolo[3,4-b]pyrazine-3-carboxylate?

1-[1-(2,4-dichlorophenyl)ethyl]-6-(3-ethyl-4-piperidin-1-ylpiperidin-1-yl)pyrazolo[3,4-b]pyrazine-3-carboxylic acid;ethyl 1-[1-(2,4-dichlorophenyl)ethyl]-6-(3-ethyl-4-piperidin-1-ylpiperidin-1-yl)pyrazolo[3,4-b]pyrazine-3-carboxylate has a molecular weight of 1091.03 g/mol, XLogP of 11.54, 13 rotatable bonds, 1 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-(2,4-dichlorophenyl)ethyl]-6-(3-ethyl-4-piperidin-1-ylpiperidin-1-yl)pyrazolo[3,4-b]pyrazine-3-carboxylic acid;ethyl 1-[1-(2,4-dichlorophenyl)ethyl]-6-(3-ethyl-4-piperidin-1-ylpiperidin-1-yl)pyrazolo[3,4-b]pyrazine-3-carboxylate is sourced from PubChem (CID 158955556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).