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

C26H32Cl2N6O2 — CID 134325077

IUPAC1-[1-(2,4-dichlorophenyl)ethyl]-6-(3-ethyl-4-piperidin-1-ylpiperidin-1-yl)pyrazolo[3,4-b]pyrazine-3-carboxylic acid
SMILESCCC1CN(c2cnc3c(C(=O)O)nn(C(C)c4ccc(Cl)cc4Cl)c3n2)CCC1N1CCCCC1
InChIInChI=1S/C26H32Cl2N6O2/c1-3-17-15-33(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/h7-8,13-14,16-17,21H,3-6,9-12,15H2,1-2H3,(H,35,36)
InChIKeyKGJJDJXUBXRNTP-UHFFFAOYSA-N
MW531.49 g/mol
LogP5.53
Rot. Bonds6

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

1-[1-(2,4-dichlorophenyl)ethyl]-6-(3-ethyl-4-piperidin-1-ylpiperidin-1-yl)pyrazolo[3,4-b]pyrazine-3-carboxylic acid (PubChem CID 134325077) has the molecular formula C26H32Cl2N6O2 and a molecular weight of 531.49 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.

Molecular Properties

Compound Name1-[1-(2,4-dichlorophenyl)ethyl]-6-(3-ethyl-4-piperidin-1-ylpiperidin-1-yl)pyrazolo[3,4-b]pyrazine-3-carboxylic acid
PubChem CID134325077
Molecular FormulaC26H32Cl2N6O2
Molecular Weight531.49 g/mol
Exact Mass530.20
IUPAC Name1-[1-(2,4-dichlorophenyl)ethyl]-6-(3-ethyl-4-piperidin-1-ylpiperidin-1-yl)pyrazolo[3,4-b]pyrazine-3-carboxylic acid
SMILESCCC1CN(c2cnc3c(C(=O)O)nn(C(C)c4ccc(Cl)cc4Cl)c3n2)CCC1N1CCCCC1
InChIInChI=1S/C26H32Cl2N6O2/c1-3-17-15-33(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/h7-8,13-14,16-17,21H,3-6,9-12,15H2,1-2H3,(H,35,36)
InChIKeyKGJJDJXUBXRNTP-UHFFFAOYSA-N
XLogP5.53
TPSA87.38 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.49
LogP ≤ 55.53
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-carboxylic acid?
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 (CID 134325077) is 1-[1-(2,4-dichlorophenyl)ethyl]-6-(3-ethyl-4-piperidin-1-ylpiperidin-1-yl)pyrazolo[3,4-b]pyrazine-3-carboxylic acid.
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?
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 is CCC1CN(c2cnc3c(C(=O)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-carboxylic acid?
The InChIKey is KGJJDJXUBXRNTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32Cl2N6O2/c1-3-17-15-33(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/h7-8,13-14,16-17,21H,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?
1-[1-(2,4-dichlorophenyl)ethyl]-6-(3-ethyl-4-piperidin-1-ylpiperidin-1-yl)pyrazolo[3,4-b]pyrazine-3-carboxylic acid has a molecular weight of 531.49 g/mol, XLogP of 5.53, 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-carboxylic acid is sourced from PubChem (CID 134325077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).