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

C25H32Cl2N6 — CID 134324852

IUPAC1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methyl-6-(3-methyl-4-piperidin-3-ylpiperidin-1-yl)pyrazolo[3,4-b]pyrazine
SMILESCc1nn([C@H](C)c2ccc(Cl)cc2Cl)c2nc(N3CCC(C4CCCNC4)C(C)C3)cnc12
InChIInChI=1S/C25H32Cl2N6/c1-15-14-32(10-8-20(15)18-5-4-9-28-12-18)23-13-29-24-16(2)31-33(25(24)30-23)17(3)21-7-6-19(26)11-22(21)27/h6-7,11,13,15,17-18,20,28H,4-5,8-10,12,14H2,1-3H3/t15?,17-,18?,20?/m1/s1
InChIKeyDKNIDPFDPUWFCL-UTKDUBBXSA-N
MW487.48 g/mol
LogP5.51
Rot. Bonds4

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

1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methyl-6-(3-methyl-4-piperidin-3-ylpiperidin-1-yl)pyrazolo[3,4-b]pyrazine (PubChem CID 134324852) has the molecular formula C25H32Cl2N6 and a molecular weight of 487.48 g/mol. Its IUPAC name is 1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methyl-6-(3-methyl-4-piperidin-3-ylpiperidin-1-yl)pyrazolo[3,4-b]pyrazine.

Molecular Properties

Compound Name1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methyl-6-(3-methyl-4-piperidin-3-ylpiperidin-1-yl)pyrazolo[3,4-b]pyrazine
PubChem CID134324852
Molecular FormulaC25H32Cl2N6
Molecular Weight487.48 g/mol
Exact Mass486.21
IUPAC Name1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methyl-6-(3-methyl-4-piperidin-3-ylpiperidin-1-yl)pyrazolo[3,4-b]pyrazine
SMILESCc1nn([C@H](C)c2ccc(Cl)cc2Cl)c2nc(N3CCC(C4CCCNC4)C(C)C3)cnc12
InChIInChI=1S/C25H32Cl2N6/c1-15-14-32(10-8-20(15)18-5-4-9-28-12-18)23-13-29-24-16(2)31-33(25(24)30-23)17(3)21-7-6-19(26)11-22(21)27/h6-7,11,13,15,17-18,20,28H,4-5,8-10,12,14H2,1-3H3/t15?,17-,18?,20?/m1/s1
InChIKeyDKNIDPFDPUWFCL-UTKDUBBXSA-N
XLogP5.51
TPSA58.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.48
LogP ≤ 55.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methyl-6-(3-methyl-4-piperidin-3-ylpiperidin-1-yl)pyrazolo[3,4-b]pyrazine?
The IUPAC name of 1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methyl-6-(3-methyl-4-piperidin-3-ylpiperidin-1-yl)pyrazolo[3,4-b]pyrazine (CID 134324852) is 1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methyl-6-(3-methyl-4-piperidin-3-ylpiperidin-1-yl)pyrazolo[3,4-b]pyrazine.
What is the SMILES notation for 1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methyl-6-(3-methyl-4-piperidin-3-ylpiperidin-1-yl)pyrazolo[3,4-b]pyrazine?
The canonical SMILES for 1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methyl-6-(3-methyl-4-piperidin-3-ylpiperidin-1-yl)pyrazolo[3,4-b]pyrazine is Cc1nn([C@H](C)c2ccc(Cl)cc2Cl)c2nc(N3CCC(C4CCCNC4)C(C)C3)cnc12.
What is the InChIKey of 1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methyl-6-(3-methyl-4-piperidin-3-ylpiperidin-1-yl)pyrazolo[3,4-b]pyrazine?
The InChIKey is DKNIDPFDPUWFCL-UTKDUBBXSA-N. The full InChI is InChI=1S/C25H32Cl2N6/c1-15-14-32(10-8-20(15)18-5-4-9-28-12-18)23-13-29-24-16(2)31-33(25(24)30-23)17(3)21-7-6-19(26)11-22(21)27/h6-7,11,13,15,17-18,20,28H,4-5,8-10,12,14H2,1-3H3/t15?,17-,18?,20?/m1/s1.
What are the key properties of 1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methyl-6-(3-methyl-4-piperidin-3-ylpiperidin-1-yl)pyrazolo[3,4-b]pyrazine?
1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methyl-6-(3-methyl-4-piperidin-3-ylpiperidin-1-yl)pyrazolo[3,4-b]pyrazine has a molecular weight of 487.48 g/mol, XLogP of 5.51, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methyl-6-(3-methyl-4-piperidin-3-ylpiperidin-1-yl)pyrazolo[3,4-b]pyrazine is sourced from PubChem (CID 134324852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).