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

C25H30Cl2N6O2 — CID 134324898

IUPAC1-[1-(2,4-dichlorophenyl)ethyl]-6-(3-methyl-4-piperidin-1-ylpiperidin-1-yl)pyrazolo[3,4-b]pyrazine-3-carboxylic acid
SMILESCC1CN(c2cnc3c(C(=O)O)nn(C(C)c4ccc(Cl)cc4Cl)c3n2)CCC1N1CCCCC1
InChIInChI=1S/C25H30Cl2N6O2/c1-15-14-32(11-8-20(15)31-9-4-3-5-10-31)21-13-28-22-23(25(34)35)30-33(24(22)29-21)16(2)18-7-6-17(26)12-19(18)27/h6-7,12-13,15-16,20H,3-5,8-11,14H2,1-2H3,(H,34,35)
InChIKeyIDRZWSDNOGJEGO-UHFFFAOYSA-N
MW517.46 g/mol
LogP5.14
Rot. Bonds5

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

1-[1-(2,4-dichlorophenyl)ethyl]-6-(3-methyl-4-piperidin-1-ylpiperidin-1-yl)pyrazolo[3,4-b]pyrazine-3-carboxylic acid (PubChem CID 134324898) has the molecular formula C25H30Cl2N6O2 and a molecular weight of 517.46 g/mol. Its IUPAC name is 1-[1-(2,4-dichlorophenyl)ethyl]-6-(3-methyl-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-methyl-4-piperidin-1-ylpiperidin-1-yl)pyrazolo[3,4-b]pyrazine-3-carboxylic acid
PubChem CID134324898
Molecular FormulaC25H30Cl2N6O2
Molecular Weight517.46 g/mol
Exact Mass516.18
IUPAC Name1-[1-(2,4-dichlorophenyl)ethyl]-6-(3-methyl-4-piperidin-1-ylpiperidin-1-yl)pyrazolo[3,4-b]pyrazine-3-carboxylic acid
SMILESCC1CN(c2cnc3c(C(=O)O)nn(C(C)c4ccc(Cl)cc4Cl)c3n2)CCC1N1CCCCC1
InChIInChI=1S/C25H30Cl2N6O2/c1-15-14-32(11-8-20(15)31-9-4-3-5-10-31)21-13-28-22-23(25(34)35)30-33(24(22)29-21)16(2)18-7-6-17(26)12-19(18)27/h6-7,12-13,15-16,20H,3-5,8-11,14H2,1-2H3,(H,34,35)
InChIKeyIDRZWSDNOGJEGO-UHFFFAOYSA-N
XLogP5.14
TPSA87.38 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.46
LogP ≤ 55.14
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-methyl-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-methyl-4-piperidin-1-ylpiperidin-1-yl)pyrazolo[3,4-b]pyrazine-3-carboxylic acid (CID 134324898) is 1-[1-(2,4-dichlorophenyl)ethyl]-6-(3-methyl-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-methyl-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-methyl-4-piperidin-1-ylpiperidin-1-yl)pyrazolo[3,4-b]pyrazine-3-carboxylic acid is CC1CN(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-methyl-4-piperidin-1-ylpiperidin-1-yl)pyrazolo[3,4-b]pyrazine-3-carboxylic acid?
The InChIKey is IDRZWSDNOGJEGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30Cl2N6O2/c1-15-14-32(11-8-20(15)31-9-4-3-5-10-31)21-13-28-22-23(25(34)35)30-33(24(22)29-21)16(2)18-7-6-17(26)12-19(18)27/h6-7,12-13,15-16,20H,3-5,8-11,14H2,1-2H3,(H,34,35).
What are the key properties of 1-[1-(2,4-dichlorophenyl)ethyl]-6-(3-methyl-4-piperidin-1-ylpiperidin-1-yl)pyrazolo[3,4-b]pyrazine-3-carboxylic acid?
1-[1-(2,4-dichlorophenyl)ethyl]-6-(3-methyl-4-piperidin-1-ylpiperidin-1-yl)pyrazolo[3,4-b]pyrazine-3-carboxylic acid has a molecular weight of 517.46 g/mol, XLogP of 5.14, 5 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-methyl-4-piperidin-1-ylpiperidin-1-yl)pyrazolo[3,4-b]pyrazine-3-carboxylic acid is sourced from PubChem (CID 134324898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).