ethyl 1-[1-(2,4-dichlorophenyl)ethyl]-6-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyrazolo[3,4-b]pyrazine-3-carboxylate

C25H30Cl2N6O4 — CID 135353198

About ethyl 1-[1-(2,4-dichlorophenyl)ethyl]-6-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyrazolo[3,4-b]pyrazine-3-carboxylate

ethyl 1-[1-(2,4-dichlorophenyl)ethyl]-6-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyrazolo[3,4-b]pyrazine-3-carboxylate (PubChem CID 135353198) has the molecular formula C25H30Cl2N6O4 and a molecular weight of 549.46 g/mol. Its IUPAC name is ethyl 1-[1-(2,4-dichlorophenyl)ethyl]-6-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyrazolo[3,4-b]pyrazine-3-carboxylate.

Molecular Properties

• Compound Name: ethyl 1-[1-(2,4-dichlorophenyl)ethyl]-6-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyrazolo[3,4-b]pyrazine-3-carboxylate
• PubChem CID: 135353198
• Molecular Formula: C25H30Cl2N6O4
• Molecular Weight: 549.46 g/mol
• Exact Mass: 548.17
• IUPAC Name: ethyl 1-[1-(2,4-dichlorophenyl)ethyl]-6-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyrazolo[3,4-b]pyrazine-3-carboxylate
• SMILES: CCOC(=O)c1nn(C(C)c2ccc(Cl)cc2Cl)c2nc(N3CCN(C(=O)OC(C)(C)C)CC3)cnc12
• InChI: InChI=1S/C25H30Cl2N6O4/c1-6-36-23(34)21-20-22(33(30-21)15(2)17-8-7-16(26)13-18(17)27)29-19(14-28-20)31-9-11-32(12-10-31)24(35)37-25(3,4)5/h7-8,13-15H,6,9-12H2,1-5H3
• InChIKey: XLMUNINMSNIZTK-UHFFFAOYSA-N
• XLogP: 4.98
• TPSA: 102.68 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	549.46
LogP ≤ 5	4.98
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[1-(2,4-dichlorophenyl)ethyl]-6-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyrazolo[3,4-b]pyrazine-3-carboxylate?

The IUPAC name of ethyl 1-[1-(2,4-dichlorophenyl)ethyl]-6-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyrazolo[3,4-b]pyrazine-3-carboxylate (CID 135353198) is ethyl 1-[1-(2,4-dichlorophenyl)ethyl]-6-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyrazolo[3,4-b]pyrazine-3-carboxylate.

What is the SMILES notation for ethyl 1-[1-(2,4-dichlorophenyl)ethyl]-6-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyrazolo[3,4-b]pyrazine-3-carboxylate?

The canonical SMILES for ethyl 1-[1-(2,4-dichlorophenyl)ethyl]-6-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyrazolo[3,4-b]pyrazine-3-carboxylate is CCOC(=O)c1nn(C(C)c2ccc(Cl)cc2Cl)c2nc(N3CCN(C(=O)OC(C)(C)C)CC3)cnc12.

What is the InChIKey of ethyl 1-[1-(2,4-dichlorophenyl)ethyl]-6-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyrazolo[3,4-b]pyrazine-3-carboxylate?

The InChIKey is XLMUNINMSNIZTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30Cl2N6O4/c1-6-36-23(34)21-20-22(33(30-21)15(2)17-8-7-16(26)13-18(17)27)29-19(14-28-20)31-9-11-32(12-10-31)24(35)37-25(3,4)5/h7-8,13-15H,6,9-12H2,1-5H3.

What are the key properties of ethyl 1-[1-(2,4-dichlorophenyl)ethyl]-6-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyrazolo[3,4-b]pyrazine-3-carboxylate?

ethyl 1-[1-(2,4-dichlorophenyl)ethyl]-6-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyrazolo[3,4-b]pyrazine-3-carboxylate has a molecular weight of 549.46 g/mol, XLogP of 4.98, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 1-[1-(2,4-dichlorophenyl)ethyl]-6-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyrazolo[3,4-b]pyrazine-3-carboxylate is sourced from PubChem (CID 135353198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).