4-(aminomethyl)-1-[3-(3-chlorophenyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]piperidin-4-ol;benzyl N-[[1-[3-(3-chlorophenyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-4-hydroxypiperidin-4-yl]methyl]carbamate;6-chloro-3-(3-chlorophenyl)-2H-pyrazolo[3,4-b]pyrazine

C₅₃H₅₀Cl₄N₁₆O₄ — CID 159391537

About 4-(aminomethyl)-1-[3-(3-chlorophenyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]piperidin-4-ol;benzyl N-[[1-[3-(3-chlorophenyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-4-hydroxypiperidin-4-yl]methyl]carbamate;6-chloro-3-(3-chlorophenyl)-2H-pyrazolo[3,4-b]pyrazine

4-(aminomethyl)-1-[3-(3-chlorophenyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]piperidin-4-ol;benzyl N-[[1-[3-(3-chlorophenyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-4-hydroxypiperidin-4-yl]methyl]carbamate;6-chloro-3-(3-chlorophenyl)-2H-pyrazolo[3,4-b]pyrazine (PubChem CID 159391537) has the molecular formula C₅₃H₅₀Cl₄N₁₆O₄ and a molecular weight of 1116.90 g/mol. Its IUPAC name is 4-(aminomethyl)-1-[3-(3-chlorophenyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]piperidin-4-ol;benzyl N-[[1-[3-(3-chlorophenyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-4-hydroxypiperidin-4-yl]methyl]carbamate;6-chloro-3-(3-chlorophenyl)-2H-pyrazolo[3,4-b]pyrazine.

Molecular Properties

• Compound Name: 4-(aminomethyl)-1-[3-(3-chlorophenyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]piperidin-4-ol;benzyl N-[[1-[3-(3-chlorophenyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-4-hydroxypiperidin-4-yl]methyl]carbamate;6-chloro-3-(3-chlorophenyl)-2H-pyrazolo[3,4-b]pyrazine
• PubChem CID: 159391537
• Molecular Formula: C₅₃H₅₀Cl₄N₁₆O₄
• Molecular Weight: 1116.90 g/mol
• Exact Mass: 1114.30
• IUPAC Name: 4-(aminomethyl)-1-[3-(3-chlorophenyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]piperidin-4-ol;benzyl N-[[1-[3-(3-chlorophenyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-4-hydroxypiperidin-4-yl]methyl]carbamate;6-chloro-3-(3-chlorophenyl)-2H-pyrazolo[3,4-b]pyrazine
• SMILES: Clc1cccc(-c2[nH]nc3nc(Cl)cnc23)c1.NCC1(O)CCN(c2cnc3c(-c4cccc(Cl)c4)[nH]nc3n2)CC1.O=C(NCC1(O)CCN(c2cnc3c(-c4cccc(Cl)c4)[nH]nc3n2)CC1)OCc1ccccc1
• InChI: InChI=1S/C25H25ClN6O3.C17H19ClN6O.C11H6Cl2N4/c26-19-8-4-7-18(13-19)21-22-23(31-30-21)29-20(14-27-22)32-11-9-25(34,10-12-32)16-28-24(33)35-15-17-5-2-1-3-6-17;18-12-3-1-2-11(8-12)14-15-16(23-22-14)21-13(9-20-15)24-6-4-17(25,10-19)5-7-24;12-7-3-1-2-6(4-7)9-10-11(17-16-9)15-8(13)5-14-10/h1-8,13-14,34H,9-12,15-16H2,(H,28,33)(H,29,30,31);1-3,8-9,25H,4-7,10,19H2,(H,21,22,23);1-5H,(H,15,16,17)
• InChIKey: LMEFXAJDXRRGCD-UHFFFAOYSA-N
• XLogP: 9.22
• TPSA: 274.67 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 16
• Rotatable Bonds: 10
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1116.90
LogP ≤ 5	9.22
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	16

Frequently Asked Questions

What is the IUPAC name of 4-(aminomethyl)-1-[3-(3-chlorophenyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]piperidin-4-ol;benzyl N-[[1-[3-(3-chlorophenyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-4-hydroxypiperidin-4-yl]methyl]carbamate;6-chloro-3-(3-chlorophenyl)-2H-pyrazolo[3,4-b]pyrazine?

The IUPAC name of 4-(aminomethyl)-1-[3-(3-chlorophenyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]piperidin-4-ol;benzyl N-[[1-[3-(3-chlorophenyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-4-hydroxypiperidin-4-yl]methyl]carbamate;6-chloro-3-(3-chlorophenyl)-2H-pyrazolo[3,4-b]pyrazine (CID 159391537) is 4-(aminomethyl)-1-[3-(3-chlorophenyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]piperidin-4-ol;benzyl N-[[1-[3-(3-chlorophenyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-4-hydroxypiperidin-4-yl]methyl]carbamate;6-chloro-3-(3-chlorophenyl)-2H-pyrazolo[3,4-b]pyrazine.

What is the SMILES notation for 4-(aminomethyl)-1-[3-(3-chlorophenyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]piperidin-4-ol;benzyl N-[[1-[3-(3-chlorophenyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-4-hydroxypiperidin-4-yl]methyl]carbamate;6-chloro-3-(3-chlorophenyl)-2H-pyrazolo[3,4-b]pyrazine?

The canonical SMILES for 4-(aminomethyl)-1-[3-(3-chlorophenyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]piperidin-4-ol;benzyl N-[[1-[3-(3-chlorophenyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-4-hydroxypiperidin-4-yl]methyl]carbamate;6-chloro-3-(3-chlorophenyl)-2H-pyrazolo[3,4-b]pyrazine is Clc1cccc(-c2[nH]nc3nc(Cl)cnc23)c1.NCC1(O)CCN(c2cnc3c(-c4cccc(Cl)c4)[nH]nc3n2)CC1.O=C(NCC1(O)CCN(c2cnc3c(-c4cccc(Cl)c4)[nH]nc3n2)CC1)OCc1ccccc1.

What is the InChIKey of 4-(aminomethyl)-1-[3-(3-chlorophenyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]piperidin-4-ol;benzyl N-[[1-[3-(3-chlorophenyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-4-hydroxypiperidin-4-yl]methyl]carbamate;6-chloro-3-(3-chlorophenyl)-2H-pyrazolo[3,4-b]pyrazine?

The InChIKey is LMEFXAJDXRRGCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25ClN6O3.C17H19ClN6O.C11H6Cl2N4/c26-19-8-4-7-18(13-19)21-22-23(31-30-21)29-20(14-27-22)32-11-9-25(34,10-12-32)16-28-24(33)35-15-17-5-2-1-3-6-17;18-12-3-1-2-11(8-12)14-15-16(23-22-14)21-13(9-20-15)24-6-4-17(25,10-19)5-7-24;12-7-3-1-2-6(4-7)9-10-11(17-16-9)15-8(13)5-14-10/h1-8,13-14,34H,9-12,15-16H2,(H,28,33)(H,29,30,31);1-3,8-9,25H,4-7,10,19H2,(H,21,22,23);1-5H,(H,15,16,17).

What are the key properties of 4-(aminomethyl)-1-[3-(3-chlorophenyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]piperidin-4-ol;benzyl N-[[1-[3-(3-chlorophenyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-4-hydroxypiperidin-4-yl]methyl]carbamate;6-chloro-3-(3-chlorophenyl)-2H-pyrazolo[3,4-b]pyrazine?

4-(aminomethyl)-1-[3-(3-chlorophenyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]piperidin-4-ol;benzyl N-[[1-[3-(3-chlorophenyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-4-hydroxypiperidin-4-yl]methyl]carbamate;6-chloro-3-(3-chlorophenyl)-2H-pyrazolo[3,4-b]pyrazine has a molecular weight of 1116.90 g/mol, XLogP of 9.22, 10 rotatable bonds, 7 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(aminomethyl)-1-[3-(3-chlorophenyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]piperidin-4-ol;benzyl N-[[1-[3-(3-chlorophenyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-4-hydroxypiperidin-4-yl]methyl]carbamate;6-chloro-3-(3-chlorophenyl)-2H-pyrazolo[3,4-b]pyrazine is sourced from PubChem (CID 159391537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 159391537 — identifiers, structure, computed properties (public domain)

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