Benzyl N-[[1-[3-(2-chlorophenyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]methyl]carbamate

C₂₆H₂₇ClN₆O₂ — CID 142311724

About Benzyl N-[[1-[3-(2-chlorophenyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]methyl]carbamate

Benzyl N-[[1-[3-(2-chlorophenyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]methyl]carbamate (PubChem CID 142311724) has the molecular formula C₂₆H₂₇ClN₆O₂ and a molecular weight of 491.00 g/mol. Its IUPAC name is benzyl N-[[1-[3-(2-chlorophenyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]methyl]carbamate.

Molecular Properties

• Compound Name: Benzyl N-[[1-[3-(2-chlorophenyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]methyl]carbamate
• PubChem CID: 142311724
• Molecular Formula: C₂₆H₂₇ClN₆O₂
• Molecular Weight: 491.00 g/mol
• Exact Mass: 490.19
• IUPAC Name: benzyl N-[[1-[3-(2-chlorophenyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]methyl]carbamate
• SMILES: CC1(CNC(=O)OCc2ccccc2)CCN(c2cnc3c(-c4ccccc4Cl)[nH]nc3n2)CC1
• InChI: InChI=1S/C26H27ClN6O2/c1-26(17-29-25(34)35-16-18-7-3-2-4-8-18)11-13-33(14-12-26)21-15-28-23-22(31-32-24(23)30-21)19-9-5-6-10-20(19)27/h2-10,15H,11-14,16-17H2,1H3,(H,29,34)(H,30,31,32)
• InChIKey: CMJUROJBIPRYMS-UHFFFAOYSA-N
• XLogP: 5.21
• TPSA: 96.03 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	491.00
LogP ≤ 5	5.21
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of Benzyl N-[[1-[3-(2-chlorophenyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]methyl]carbamate?

The IUPAC name of Benzyl N-[[1-[3-(2-chlorophenyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]methyl]carbamate (CID 142311724) is benzyl N-[[1-[3-(2-chlorophenyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]methyl]carbamate.

What is the SMILES notation for Benzyl N-[[1-[3-(2-chlorophenyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]methyl]carbamate?

The canonical SMILES for Benzyl N-[[1-[3-(2-chlorophenyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]methyl]carbamate is CC1(CNC(=O)OCc2ccccc2)CCN(c2cnc3c(-c4ccccc4Cl)[nH]nc3n2)CC1.

What is the InChIKey of Benzyl N-[[1-[3-(2-chlorophenyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]methyl]carbamate?

The InChIKey is CMJUROJBIPRYMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27ClN6O2/c1-26(17-29-25(34)35-16-18-7-3-2-4-8-18)11-13-33(14-12-26)21-15-28-23-22(31-32-24(23)30-21)19-9-5-6-10-20(19)27/h2-10,15H,11-14,16-17H2,1H3,(H,29,34)(H,30,31,32).

What are the key properties of Benzyl N-[[1-[3-(2-chlorophenyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]methyl]carbamate?

Benzyl N-[[1-[3-(2-chlorophenyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]methyl]carbamate has a molecular weight of 491.00 g/mol, XLogP of 5.21, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for Benzyl N-[[1-[3-(2-chlorophenyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]methyl]carbamate is sourced from PubChem (CID 142311724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 142311724 — identifiers, structure, computed properties (public domain)

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