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

C25H29Cl2N7O — CID 134324903

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

1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-6-[4-[3-(hydroxymethyl)piperidin-1-yl]piperidin-1-yl]pyrazolo[3,4-b]pyrazine-3-carbonitrile (PubChem CID 134324903) has the molecular formula C25H29Cl2N7O and a molecular weight of 514.46 g/mol. Its IUPAC name is 1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-6-[4-[3-(hydroxymethyl)piperidin-1-yl]piperidin-1-yl]pyrazolo[3,4-b]pyrazine-3-carbonitrile.

Molecular Properties

• Compound Name: 1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-6-[4-[3-(hydroxymethyl)piperidin-1-yl]piperidin-1-yl]pyrazolo[3,4-b]pyrazine-3-carbonitrile
• PubChem CID: 134324903
• Molecular Formula: C25H29Cl2N7O
• Molecular Weight: 514.46 g/mol
• Exact Mass: 513.18
• IUPAC Name: 1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-6-[4-[3-(hydroxymethyl)piperidin-1-yl]piperidin-1-yl]pyrazolo[3,4-b]pyrazine-3-carbonitrile
• SMILES: C[C@H](c1ccc(Cl)cc1Cl)n1nc(C#N)c2ncc(N3CCC(N4CCCC(CO)C4)CC3)nc21
• InChI: InChI=1S/C25H29Cl2N7O/c1-16(20-5-4-18(26)11-21(20)27)34-25-24(22(12-28)31-34)29-13-23(30-25)32-9-6-19(7-10-32)33-8-2-3-17(14-33)15-35/h4-5,11,13,16-17,19,35H,2-3,6-10,14-15H2,1H3/t16-,17?/m1/s1
• InChIKey: PZFISHAGJSAHRL-TZHYSIJRSA-N
• XLogP: 4.29
• TPSA: 94.10 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.46
LogP ≤ 5	4.29
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-6-[4-[3-(hydroxymethyl)piperidin-1-yl]piperidin-1-yl]pyrazolo[3,4-b]pyrazine-3-carbonitrile?

The IUPAC name of 1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-6-[4-[3-(hydroxymethyl)piperidin-1-yl]piperidin-1-yl]pyrazolo[3,4-b]pyrazine-3-carbonitrile (CID 134324903) is 1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-6-[4-[3-(hydroxymethyl)piperidin-1-yl]piperidin-1-yl]pyrazolo[3,4-b]pyrazine-3-carbonitrile.

What is the SMILES notation for 1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-6-[4-[3-(hydroxymethyl)piperidin-1-yl]piperidin-1-yl]pyrazolo[3,4-b]pyrazine-3-carbonitrile?

The canonical SMILES for 1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-6-[4-[3-(hydroxymethyl)piperidin-1-yl]piperidin-1-yl]pyrazolo[3,4-b]pyrazine-3-carbonitrile is C[C@H](c1ccc(Cl)cc1Cl)n1nc(C#N)c2ncc(N3CCC(N4CCCC(CO)C4)CC3)nc21.

What is the InChIKey of 1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-6-[4-[3-(hydroxymethyl)piperidin-1-yl]piperidin-1-yl]pyrazolo[3,4-b]pyrazine-3-carbonitrile?

The InChIKey is PZFISHAGJSAHRL-TZHYSIJRSA-N. The full InChI is InChI=1S/C25H29Cl2N7O/c1-16(20-5-4-18(26)11-21(20)27)34-25-24(22(12-28)31-34)29-13-23(30-25)32-9-6-19(7-10-32)33-8-2-3-17(14-33)15-35/h4-5,11,13,16-17,19,35H,2-3,6-10,14-15H2,1H3/t16-,17?/m1/s1.

What are the key properties of 1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-6-[4-[3-(hydroxymethyl)piperidin-1-yl]piperidin-1-yl]pyrazolo[3,4-b]pyrazine-3-carbonitrile?

1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-6-[4-[3-(hydroxymethyl)piperidin-1-yl]piperidin-1-yl]pyrazolo[3,4-b]pyrazine-3-carbonitrile has a molecular weight of 514.46 g/mol, XLogP of 4.29, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-6-[4-[3-(hydroxymethyl)piperidin-1-yl]piperidin-1-yl]pyrazolo[3,4-b]pyrazine-3-carbonitrile is sourced from PubChem (CID 134324903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).