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

C25H29Cl2N7 — CID 134335265

IUPAC1-[1-(2,4-dichlorophenyl)ethyl]-6-(3-methyl-4-piperidin-1-ylpiperidin-1-yl)pyrazolo[3,4-b]pyrazine-3-carbonitrile
SMILESCC1CN(c2cnc3c(C#N)nn(C(C)c4ccc(Cl)cc4Cl)c3n2)CCC1N1CCCCC1
InChIInChI=1S/C25H29Cl2N7/c1-16-15-33(11-8-22(16)32-9-4-3-5-10-32)23-14-29-24-21(13-28)31-34(25(24)30-23)17(2)19-7-6-18(26)12-20(19)27/h6-7,12,14,16-17,22H,3-5,8-11,15H2,1-2H3
InChIKeyXJOGPQMFXGLNLG-UHFFFAOYSA-N
MW498.46 g/mol
LogP5.31
Rot. Bonds4

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

1-[1-(2,4-dichlorophenyl)ethyl]-6-(3-methyl-4-piperidin-1-ylpiperidin-1-yl)pyrazolo[3,4-b]pyrazine-3-carbonitrile (PubChem CID 134335265) has the molecular formula C25H29Cl2N7 and a molecular weight of 498.46 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-carbonitrile.

Molecular Properties

Compound Name1-[1-(2,4-dichlorophenyl)ethyl]-6-(3-methyl-4-piperidin-1-ylpiperidin-1-yl)pyrazolo[3,4-b]pyrazine-3-carbonitrile
PubChem CID134335265
Molecular FormulaC25H29Cl2N7
Molecular Weight498.46 g/mol
Exact Mass497.19
IUPAC Name1-[1-(2,4-dichlorophenyl)ethyl]-6-(3-methyl-4-piperidin-1-ylpiperidin-1-yl)pyrazolo[3,4-b]pyrazine-3-carbonitrile
SMILESCC1CN(c2cnc3c(C#N)nn(C(C)c4ccc(Cl)cc4Cl)c3n2)CCC1N1CCCCC1
InChIInChI=1S/C25H29Cl2N7/c1-16-15-33(11-8-22(16)32-9-4-3-5-10-32)23-14-29-24-21(13-28)31-34(25(24)30-23)17(2)19-7-6-18(26)12-20(19)27/h6-7,12,14,16-17,22H,3-5,8-11,15H2,1-2H3
InChIKeyXJOGPQMFXGLNLG-UHFFFAOYSA-N
XLogP5.31
TPSA73.87 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.46
LogP ≤ 55.31
H-Bond Donors ≤ 50
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-carbonitrile?
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-carbonitrile (CID 134335265) is 1-[1-(2,4-dichlorophenyl)ethyl]-6-(3-methyl-4-piperidin-1-ylpiperidin-1-yl)pyrazolo[3,4-b]pyrazine-3-carbonitrile.
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-carbonitrile?
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-carbonitrile is CC1CN(c2cnc3c(C#N)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-carbonitrile?
The InChIKey is XJOGPQMFXGLNLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29Cl2N7/c1-16-15-33(11-8-22(16)32-9-4-3-5-10-32)23-14-29-24-21(13-28)31-34(25(24)30-23)17(2)19-7-6-18(26)12-20(19)27/h6-7,12,14,16-17,22H,3-5,8-11,15H2,1-2H3.
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-carbonitrile?
1-[1-(2,4-dichlorophenyl)ethyl]-6-(3-methyl-4-piperidin-1-ylpiperidin-1-yl)pyrazolo[3,4-b]pyrazine-3-carbonitrile has a molecular weight of 498.46 g/mol, XLogP of 5.31, 4 rotatable bonds, 0 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-carbonitrile is sourced from PubChem (CID 134335265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).