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

C25H31Cl2N7O2 — CID 134325048

IUPAC1-[1-(2,4-dichlorophenyl)ethyl]-6-[3-(hydroxymethyl)-4-piperidin-1-ylpiperidin-1-yl]pyrazolo[3,4-b]pyrazine-3-carboxamide
SMILESCC(c1ccc(Cl)cc1Cl)n1nc(C(N)=O)c2ncc(N3CCC(N4CCCCC4)C(CO)C3)nc21
InChIInChI=1S/C25H31Cl2N7O2/c1-15(18-6-5-17(26)11-19(18)27)34-25-23(22(31-34)24(28)36)29-12-21(30-25)33-10-7-20(16(13-33)14-35)32-8-3-2-4-9-32/h5-6,11-12,15-16,20,35H,2-4,7-10,13-14H2,1H3,(H2,28,36)
InChIKeyJQKHOHBQQFKVMX-UHFFFAOYSA-N
MW532.48 g/mol
LogP3.51
Rot. Bonds6

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

1-[1-(2,4-dichlorophenyl)ethyl]-6-[3-(hydroxymethyl)-4-piperidin-1-ylpiperidin-1-yl]pyrazolo[3,4-b]pyrazine-3-carboxamide (PubChem CID 134325048) has the molecular formula C25H31Cl2N7O2 and a molecular weight of 532.48 g/mol. Its IUPAC name is 1-[1-(2,4-dichlorophenyl)ethyl]-6-[3-(hydroxymethyl)-4-piperidin-1-ylpiperidin-1-yl]pyrazolo[3,4-b]pyrazine-3-carboxamide.

Molecular Properties

Compound Name1-[1-(2,4-dichlorophenyl)ethyl]-6-[3-(hydroxymethyl)-4-piperidin-1-ylpiperidin-1-yl]pyrazolo[3,4-b]pyrazine-3-carboxamide
PubChem CID134325048
Molecular FormulaC25H31Cl2N7O2
Molecular Weight532.48 g/mol
Exact Mass531.19
IUPAC Name1-[1-(2,4-dichlorophenyl)ethyl]-6-[3-(hydroxymethyl)-4-piperidin-1-ylpiperidin-1-yl]pyrazolo[3,4-b]pyrazine-3-carboxamide
SMILESCC(c1ccc(Cl)cc1Cl)n1nc(C(N)=O)c2ncc(N3CCC(N4CCCCC4)C(CO)C3)nc21
InChIInChI=1S/C25H31Cl2N7O2/c1-15(18-6-5-17(26)11-19(18)27)34-25-23(22(31-34)24(28)36)29-12-21(30-25)33-10-7-20(16(13-33)14-35)32-8-3-2-4-9-32/h5-6,11-12,15-16,20,35H,2-4,7-10,13-14H2,1H3,(H2,28,36)
InChIKeyJQKHOHBQQFKVMX-UHFFFAOYSA-N
XLogP3.51
TPSA113.40 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.48
LogP ≤ 53.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(2,4-dichlorophenyl)ethyl]-6-[3-(hydroxymethyl)-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-(hydroxymethyl)-4-piperidin-1-ylpiperidin-1-yl]pyrazolo[3,4-b]pyrazine-3-carboxamide (CID 134325048) is 1-[1-(2,4-dichlorophenyl)ethyl]-6-[3-(hydroxymethyl)-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-(hydroxymethyl)-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-(hydroxymethyl)-4-piperidin-1-ylpiperidin-1-yl]pyrazolo[3,4-b]pyrazine-3-carboxamide is CC(c1ccc(Cl)cc1Cl)n1nc(C(N)=O)c2ncc(N3CCC(N4CCCCC4)C(CO)C3)nc21.
What is the InChIKey of 1-[1-(2,4-dichlorophenyl)ethyl]-6-[3-(hydroxymethyl)-4-piperidin-1-ylpiperidin-1-yl]pyrazolo[3,4-b]pyrazine-3-carboxamide?
The InChIKey is JQKHOHBQQFKVMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31Cl2N7O2/c1-15(18-6-5-17(26)11-19(18)27)34-25-23(22(31-34)24(28)36)29-12-21(30-25)33-10-7-20(16(13-33)14-35)32-8-3-2-4-9-32/h5-6,11-12,15-16,20,35H,2-4,7-10,13-14H2,1H3,(H2,28,36).
What are the key properties of 1-[1-(2,4-dichlorophenyl)ethyl]-6-[3-(hydroxymethyl)-4-piperidin-1-ylpiperidin-1-yl]pyrazolo[3,4-b]pyrazine-3-carboxamide?
1-[1-(2,4-dichlorophenyl)ethyl]-6-[3-(hydroxymethyl)-4-piperidin-1-ylpiperidin-1-yl]pyrazolo[3,4-b]pyrazine-3-carboxamide has a molecular weight of 532.48 g/mol, XLogP of 3.51, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(2,4-dichlorophenyl)ethyl]-6-[3-(hydroxymethyl)-4-piperidin-1-ylpiperidin-1-yl]pyrazolo[3,4-b]pyrazine-3-carboxamide is sourced from PubChem (CID 134325048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).