1-[1-(2,4-dichlorophenyl)ethyl]-6-[(2S,4S,5R)-2,5-dimethyl-4-pyrrolidin-1-ylpiperidin-1-yl]-3-methylpyrazolo[3,4-b]pyrazine;hydrochloride

C25H33Cl3N6 — CID 134324862

About 1-[1-(2,4-dichlorophenyl)ethyl]-6-[(2S,4S,5R)-2,5-dimethyl-4-pyrrolidin-1-ylpiperidin-1-yl]-3-methylpyrazolo[3,4-b]pyrazine;hydrochloride

1-[1-(2,4-dichlorophenyl)ethyl]-6-[(2S,4S,5R)-2,5-dimethyl-4-pyrrolidin-1-ylpiperidin-1-yl]-3-methylpyrazolo[3,4-b]pyrazine;hydrochloride (PubChem CID 134324862) has the molecular formula C25H33Cl3N6 and a molecular weight of 523.94 g/mol. Its IUPAC name is 1-[1-(2,4-dichlorophenyl)ethyl]-6-[(2S,4S,5R)-2,5-dimethyl-4-pyrrolidin-1-ylpiperidin-1-yl]-3-methylpyrazolo[3,4-b]pyrazine;hydrochloride.

Molecular Properties

• Compound Name: 1-[1-(2,4-dichlorophenyl)ethyl]-6-[(2S,4S,5R)-2,5-dimethyl-4-pyrrolidin-1-ylpiperidin-1-yl]-3-methylpyrazolo[3,4-b]pyrazine;hydrochloride
• PubChem CID: 134324862
• Molecular Formula: C25H33Cl3N6
• Molecular Weight: 523.94 g/mol
• Exact Mass: 522.18
• IUPAC Name: 1-[1-(2,4-dichlorophenyl)ethyl]-6-[(2S,4S,5R)-2,5-dimethyl-4-pyrrolidin-1-ylpiperidin-1-yl]-3-methylpyrazolo[3,4-b]pyrazine;hydrochloride
• SMILES: Cc1nn(C(C)c2ccc(Cl)cc2Cl)c2nc(N3C[C@@H](C)[C@@H](N4CCCC4)C[C@@H]3C)cnc12.Cl
• InChI: InChI=1S/C25H32Cl2N6.ClH/c1-15-14-32(16(2)11-22(15)31-9-5-6-10-31)23-13-28-24-17(3)30-33(25(24)29-23)18(4)20-8-7-19(26)12-21(20)27;/h7-8,12-13,15-16,18,22H,5-6,9-11,14H2,1-4H3;1H/t15-,16+,18?,22+;/m1./s1
• InChIKey: XZUIDJFNOLPMBL-CUXVMBDQSA-N
• XLogP: 6.17
• TPSA: 50.08 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	523.94
LogP ≤ 5	6.17
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[1-(2,4-dichlorophenyl)ethyl]-6-[(2S,4S,5R)-2,5-dimethyl-4-pyrrolidin-1-ylpiperidin-1-yl]-3-methylpyrazolo[3,4-b]pyrazine;hydrochloride?

The IUPAC name of 1-[1-(2,4-dichlorophenyl)ethyl]-6-[(2S,4S,5R)-2,5-dimethyl-4-pyrrolidin-1-ylpiperidin-1-yl]-3-methylpyrazolo[3,4-b]pyrazine;hydrochloride (CID 134324862) is 1-[1-(2,4-dichlorophenyl)ethyl]-6-[(2S,4S,5R)-2,5-dimethyl-4-pyrrolidin-1-ylpiperidin-1-yl]-3-methylpyrazolo[3,4-b]pyrazine;hydrochloride.

What is the SMILES notation for 1-[1-(2,4-dichlorophenyl)ethyl]-6-[(2S,4S,5R)-2,5-dimethyl-4-pyrrolidin-1-ylpiperidin-1-yl]-3-methylpyrazolo[3,4-b]pyrazine;hydrochloride?

The canonical SMILES for 1-[1-(2,4-dichlorophenyl)ethyl]-6-[(2S,4S,5R)-2,5-dimethyl-4-pyrrolidin-1-ylpiperidin-1-yl]-3-methylpyrazolo[3,4-b]pyrazine;hydrochloride is Cc1nn(C(C)c2ccc(Cl)cc2Cl)c2nc(N3C[C@@H](C)[C@@H](N4CCCC4)C[C@@H]3C)cnc12.Cl.

What is the InChIKey of 1-[1-(2,4-dichlorophenyl)ethyl]-6-[(2S,4S,5R)-2,5-dimethyl-4-pyrrolidin-1-ylpiperidin-1-yl]-3-methylpyrazolo[3,4-b]pyrazine;hydrochloride?

The InChIKey is XZUIDJFNOLPMBL-CUXVMBDQSA-N. The full InChI is InChI=1S/C25H32Cl2N6.ClH/c1-15-14-32(16(2)11-22(15)31-9-5-6-10-31)23-13-28-24-17(3)30-33(25(24)29-23)18(4)20-8-7-19(26)12-21(20)27;/h7-8,12-13,15-16,18,22H,5-6,9-11,14H2,1-4H3;1H/t15-,16+,18?,22+;/m1./s1.

What are the key properties of 1-[1-(2,4-dichlorophenyl)ethyl]-6-[(2S,4S,5R)-2,5-dimethyl-4-pyrrolidin-1-ylpiperidin-1-yl]-3-methylpyrazolo[3,4-b]pyrazine;hydrochloride?

1-[1-(2,4-dichlorophenyl)ethyl]-6-[(2S,4S,5R)-2,5-dimethyl-4-pyrrolidin-1-ylpiperidin-1-yl]-3-methylpyrazolo[3,4-b]pyrazine;hydrochloride has a molecular weight of 523.94 g/mol, XLogP of 6.17, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-(2,4-dichlorophenyl)ethyl]-6-[(2S,4S,5R)-2,5-dimethyl-4-pyrrolidin-1-ylpiperidin-1-yl]-3-methylpyrazolo[3,4-b]pyrazine;hydrochloride is sourced from PubChem (CID 134324862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).