1-[1-(2,4-dichlorophenyl)ethyl]-6-[3-[(3S)-1-propylpiperidin-3-yl]azetidin-1-yl]pyrazolo[3,4-b]pyrazine-3-carbonitrile

C25H29Cl2N7 — CID 134211172

About 1-[1-(2,4-dichlorophenyl)ethyl]-6-[3-[(3S)-1-propylpiperidin-3-yl]azetidin-1-yl]pyrazolo[3,4-b]pyrazine-3-carbonitrile

1-[1-(2,4-dichlorophenyl)ethyl]-6-[3-[(3S)-1-propylpiperidin-3-yl]azetidin-1-yl]pyrazolo[3,4-b]pyrazine-3-carbonitrile (PubChem CID 134211172) 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-[(3S)-1-propylpiperidin-3-yl]azetidin-1-yl]pyrazolo[3,4-b]pyrazine-3-carbonitrile.

Molecular Properties

• Compound Name: 1-[1-(2,4-dichlorophenyl)ethyl]-6-[3-[(3S)-1-propylpiperidin-3-yl]azetidin-1-yl]pyrazolo[3,4-b]pyrazine-3-carbonitrile
• PubChem CID: 134211172
• Molecular Formula: C25H29Cl2N7
• Molecular Weight: 498.46 g/mol
• Exact Mass: 497.19
• IUPAC Name: 1-[1-(2,4-dichlorophenyl)ethyl]-6-[3-[(3S)-1-propylpiperidin-3-yl]azetidin-1-yl]pyrazolo[3,4-b]pyrazine-3-carbonitrile
• SMILES: CCCN1CCC[C@@H](C2CN(c3cnc4c(C#N)nn(C(C)c5ccc(Cl)cc5Cl)c4n3)C2)C1
• InChI: InChI=1S/C25H29Cl2N7/c1-3-8-32-9-4-5-17(13-32)18-14-33(15-18)23-12-29-24-22(11-28)31-34(25(24)30-23)16(2)20-7-6-19(26)10-21(20)27/h6-7,10,12,16-18H,3-5,8-9,13-15H2,1-2H3/t16?,17-/m1/s1
• InChIKey: LFZHUVVVAZAPCF-ZYMOGRSISA-N
• XLogP: 5.17
• TPSA: 73.87 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	498.46
LogP ≤ 5	5.17
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 1-[1-(2,4-dichlorophenyl)ethyl]-6-[3-[(3S)-1-propylpiperidin-3-yl]azetidin-1-yl]pyrazolo[3,4-b]pyrazine-3-carbonitrile (CID 134211172) is 1-[1-(2,4-dichlorophenyl)ethyl]-6-[3-[(3S)-1-propylpiperidin-3-yl]azetidin-1-yl]pyrazolo[3,4-b]pyrazine-3-carbonitrile.

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

The canonical SMILES for 1-[1-(2,4-dichlorophenyl)ethyl]-6-[3-[(3S)-1-propylpiperidin-3-yl]azetidin-1-yl]pyrazolo[3,4-b]pyrazine-3-carbonitrile is CCCN1CCC[C@@H](C2CN(c3cnc4c(C#N)nn(C(C)c5ccc(Cl)cc5Cl)c4n3)C2)C1.

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

The InChIKey is LFZHUVVVAZAPCF-ZYMOGRSISA-N. The full InChI is InChI=1S/C25H29Cl2N7/c1-3-8-32-9-4-5-17(13-32)18-14-33(15-18)23-12-29-24-22(11-28)31-34(25(24)30-23)16(2)20-7-6-19(26)10-21(20)27/h6-7,10,12,16-18H,3-5,8-9,13-15H2,1-2H3/t16?,17-/m1/s1.

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

1-[1-(2,4-dichlorophenyl)ethyl]-6-[3-[(3S)-1-propylpiperidin-3-yl]azetidin-1-yl]pyrazolo[3,4-b]pyrazine-3-carbonitrile has a molecular weight of 498.46 g/mol, XLogP of 5.17, 6 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-[(3S)-1-propylpiperidin-3-yl]azetidin-1-yl]pyrazolo[3,4-b]pyrazine-3-carbonitrile is sourced from PubChem (CID 134211172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).