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

C26H33Cl2N7O — CID 134325139

IUPAC1-[1-(2,4-dichlorophenyl)ethyl]-6-(3-ethyl-4-piperidin-1-ylpiperidin-1-yl)pyrazolo[3,4-b]pyrazine-3-carboxamide
SMILESCCC1CN(c2cnc3c(C(N)=O)nn(C(C)c4ccc(Cl)cc4Cl)c3n2)CCC1N1CCCCC1
InChIInChI=1S/C26H33Cl2N7O/c1-3-17-15-34(12-9-21(17)33-10-5-4-6-11-33)22-14-30-24-23(25(29)36)32-35(26(24)31-22)16(2)19-8-7-18(27)13-20(19)28/h7-8,13-14,16-17,21H,3-6,9-12,15H2,1-2H3,(H2,29,36)
InChIKeyIAAYIZTZZHMMNP-UHFFFAOYSA-N
MW530.50 g/mol
LogP4.93
Rot. Bonds6

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

1-[1-(2,4-dichlorophenyl)ethyl]-6-(3-ethyl-4-piperidin-1-ylpiperidin-1-yl)pyrazolo[3,4-b]pyrazine-3-carboxamide (PubChem CID 134325139) has the molecular formula C26H33Cl2N7O and a molecular weight of 530.50 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-carboxamide.

Molecular Properties

Compound Name1-[1-(2,4-dichlorophenyl)ethyl]-6-(3-ethyl-4-piperidin-1-ylpiperidin-1-yl)pyrazolo[3,4-b]pyrazine-3-carboxamide
PubChem CID134325139
Molecular FormulaC26H33Cl2N7O
Molecular Weight530.50 g/mol
Exact Mass529.21
IUPAC Name1-[1-(2,4-dichlorophenyl)ethyl]-6-(3-ethyl-4-piperidin-1-ylpiperidin-1-yl)pyrazolo[3,4-b]pyrazine-3-carboxamide
SMILESCCC1CN(c2cnc3c(C(N)=O)nn(C(C)c4ccc(Cl)cc4Cl)c3n2)CCC1N1CCCCC1
InChIInChI=1S/C26H33Cl2N7O/c1-3-17-15-34(12-9-21(17)33-10-5-4-6-11-33)22-14-30-24-23(25(29)36)32-35(26(24)31-22)16(2)19-8-7-18(27)13-20(19)28/h7-8,13-14,16-17,21H,3-6,9-12,15H2,1-2H3,(H2,29,36)
InChIKeyIAAYIZTZZHMMNP-UHFFFAOYSA-N
XLogP4.93
TPSA93.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.50
LogP ≤ 54.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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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-carboxamide?
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-carboxamide (CID 134325139) is 1-[1-(2,4-dichlorophenyl)ethyl]-6-(3-ethyl-4-piperidin-1-ylpiperidin-1-yl)pyrazolo[3,4-b]pyrazine-3-carboxamide.
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-carboxamide?
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-carboxamide is CCC1CN(c2cnc3c(C(N)=O)nn(C(C)c4ccc(Cl)cc4Cl)c3n2)CCC1N1CCCCC1.
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-carboxamide?
The InChIKey is IAAYIZTZZHMMNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33Cl2N7O/c1-3-17-15-34(12-9-21(17)33-10-5-4-6-11-33)22-14-30-24-23(25(29)36)32-35(26(24)31-22)16(2)19-8-7-18(27)13-20(19)28/h7-8,13-14,16-17,21H,3-6,9-12,15H2,1-2H3,(H2,29,36).
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-carboxamide?
1-[1-(2,4-dichlorophenyl)ethyl]-6-(3-ethyl-4-piperidin-1-ylpiperidin-1-yl)pyrazolo[3,4-b]pyrazine-3-carboxamide has a molecular weight of 530.50 g/mol, XLogP of 4.93, 6 rotatable bonds, 1 hydrogen bond donors, and 7 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-carboxamide is sourced from PubChem (CID 134325139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).