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

C26H32Cl2N6O2 — CID 134324984

IUPACethyl 1-[1-(2,4-dichlorophenyl)ethyl]-6-(4-piperidin-1-ylpiperidin-1-yl)pyrazolo[3,4-b]pyrazine-3-carboxylate
SMILESCCOC(=O)c1nn(C(C)c2ccc(Cl)cc2Cl)c2nc(N3CCC(N4CCCCC4)CC3)cnc12
InChIInChI=1S/C26H32Cl2N6O2/c1-3-36-26(35)24-23-25(34(31-24)17(2)20-8-7-18(27)15-21(20)28)30-22(16-29-23)33-13-9-19(10-14-33)32-11-5-4-6-12-32/h7-8,15-17,19H,3-6,9-14H2,1-2H3
InChIKeyZALFJDIUVKCSGF-UHFFFAOYSA-N
MW531.49 g/mol
LogP5.37
Rot. Bonds6

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

ethyl 1-[1-(2,4-dichlorophenyl)ethyl]-6-(4-piperidin-1-ylpiperidin-1-yl)pyrazolo[3,4-b]pyrazine-3-carboxylate (PubChem CID 134324984) has the molecular formula C26H32Cl2N6O2 and a molecular weight of 531.49 g/mol. Its IUPAC name is ethyl 1-[1-(2,4-dichlorophenyl)ethyl]-6-(4-piperidin-1-ylpiperidin-1-yl)pyrazolo[3,4-b]pyrazine-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-[1-(2,4-dichlorophenyl)ethyl]-6-(4-piperidin-1-ylpiperidin-1-yl)pyrazolo[3,4-b]pyrazine-3-carboxylate
PubChem CID134324984
Molecular FormulaC26H32Cl2N6O2
Molecular Weight531.49 g/mol
Exact Mass530.20
IUPAC Nameethyl 1-[1-(2,4-dichlorophenyl)ethyl]-6-(4-piperidin-1-ylpiperidin-1-yl)pyrazolo[3,4-b]pyrazine-3-carboxylate
SMILESCCOC(=O)c1nn(C(C)c2ccc(Cl)cc2Cl)c2nc(N3CCC(N4CCCCC4)CC3)cnc12
InChIInChI=1S/C26H32Cl2N6O2/c1-3-36-26(35)24-23-25(34(31-24)17(2)20-8-7-18(27)15-21(20)28)30-22(16-29-23)33-13-9-19(10-14-33)32-11-5-4-6-12-32/h7-8,15-17,19H,3-6,9-14H2,1-2H3
InChIKeyZALFJDIUVKCSGF-UHFFFAOYSA-N
XLogP5.37
TPSA76.38 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.49
LogP ≤ 55.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[1-(2,4-dichlorophenyl)ethyl]-6-(4-piperidin-1-ylpiperidin-1-yl)pyrazolo[3,4-b]pyrazine-3-carboxylate?
The IUPAC name of ethyl 1-[1-(2,4-dichlorophenyl)ethyl]-6-(4-piperidin-1-ylpiperidin-1-yl)pyrazolo[3,4-b]pyrazine-3-carboxylate (CID 134324984) is ethyl 1-[1-(2,4-dichlorophenyl)ethyl]-6-(4-piperidin-1-ylpiperidin-1-yl)pyrazolo[3,4-b]pyrazine-3-carboxylate.
What is the SMILES notation for ethyl 1-[1-(2,4-dichlorophenyl)ethyl]-6-(4-piperidin-1-ylpiperidin-1-yl)pyrazolo[3,4-b]pyrazine-3-carboxylate?
The canonical SMILES for ethyl 1-[1-(2,4-dichlorophenyl)ethyl]-6-(4-piperidin-1-ylpiperidin-1-yl)pyrazolo[3,4-b]pyrazine-3-carboxylate is CCOC(=O)c1nn(C(C)c2ccc(Cl)cc2Cl)c2nc(N3CCC(N4CCCCC4)CC3)cnc12.
What is the InChIKey of ethyl 1-[1-(2,4-dichlorophenyl)ethyl]-6-(4-piperidin-1-ylpiperidin-1-yl)pyrazolo[3,4-b]pyrazine-3-carboxylate?
The InChIKey is ZALFJDIUVKCSGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32Cl2N6O2/c1-3-36-26(35)24-23-25(34(31-24)17(2)20-8-7-18(27)15-21(20)28)30-22(16-29-23)33-13-9-19(10-14-33)32-11-5-4-6-12-32/h7-8,15-17,19H,3-6,9-14H2,1-2H3.
What are the key properties of ethyl 1-[1-(2,4-dichlorophenyl)ethyl]-6-(4-piperidin-1-ylpiperidin-1-yl)pyrazolo[3,4-b]pyrazine-3-carboxylate?
ethyl 1-[1-(2,4-dichlorophenyl)ethyl]-6-(4-piperidin-1-ylpiperidin-1-yl)pyrazolo[3,4-b]pyrazine-3-carboxylate has a molecular weight of 531.49 g/mol, XLogP of 5.37, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[1-(2,4-dichlorophenyl)ethyl]-6-(4-piperidin-1-ylpiperidin-1-yl)pyrazolo[3,4-b]pyrazine-3-carboxylate is sourced from PubChem (CID 134324984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).