1-[4-(4-chloro-3-methylphenyl)piperazin-1-yl]-2-(6-methylpyrazolo[5,4-b]pyridin-1-yl)ethanone;2-chloro-6-methylpyridine-3-carbaldehyde;2-chloro-6-methylpyridine-3-carbonitrile;diazene;methane;6-methyl-1H-pyrazolo[5,4-b]pyridine;molecular hydrogen

C42H48Cl3N13O2 — CID 157173380

About 1-[4-(4-chloro-3-methylphenyl)piperazin-1-yl]-2-(6-methylpyrazolo[5,4-b]pyridin-1-yl)ethanone;2-chloro-6-methylpyridine-3-carbaldehyde;2-chloro-6-methylpyridine-3-carbonitrile;diazene;methane;6-methyl-1H-pyrazolo[5,4-b]pyridine;molecular hydrogen

1-[4-(4-chloro-3-methylphenyl)piperazin-1-yl]-2-(6-methylpyrazolo[5,4-b]pyridin-1-yl)ethanone;2-chloro-6-methylpyridine-3-carbaldehyde;2-chloro-6-methylpyridine-3-carbonitrile;diazene;methane;6-methyl-1H-pyrazolo[5,4-b]pyridine;molecular hydrogen (PubChem CID 157173380) has the molecular formula C42H48Cl3N13O2 and a molecular weight of 873.29 g/mol. Its IUPAC name is 1-[4-(4-chloro-3-methylphenyl)piperazin-1-yl]-2-(6-methylpyrazolo[5,4-b]pyridin-1-yl)ethanone;2-chloro-6-methylpyridine-3-carbaldehyde;2-chloro-6-methylpyridine-3-carbonitrile;diazene;methane;6-methyl-1H-pyrazolo[5,4-b]pyridine;molecular hydrogen.

Molecular Properties

• Compound Name: 1-[4-(4-chloro-3-methylphenyl)piperazin-1-yl]-2-(6-methylpyrazolo[5,4-b]pyridin-1-yl)ethanone;2-chloro-6-methylpyridine-3-carbaldehyde;2-chloro-6-methylpyridine-3-carbonitrile;diazene;methane;6-methyl-1H-pyrazolo[5,4-b]pyridine;molecular hydrogen
• PubChem CID: 157173380
• Molecular Formula: C42H48Cl3N13O2
• Molecular Weight: 873.29 g/mol
• Exact Mass: 871.31
• IUPAC Name: 1-[4-(4-chloro-3-methylphenyl)piperazin-1-yl]-2-(6-methylpyrazolo[5,4-b]pyridin-1-yl)ethanone;2-chloro-6-methylpyridine-3-carbaldehyde;2-chloro-6-methylpyridine-3-carbonitrile;diazene;methane;6-methyl-1H-pyrazolo[5,4-b]pyridine;molecular hydrogen
• SMILES: C.Cc1ccc(C#N)c(Cl)n1.Cc1ccc(C=O)c(Cl)n1.Cc1ccc2cn[nH]c2n1.Cc1ccc2cnn(CC(=O)N3CCN(c4ccc(Cl)c(C)c4)CC3)c2n1.[H]/N=N/[H].[H][H]
• InChI: InChI=1S/C20H22ClN5O.C7H5ClN2.C7H6ClNO.C7H7N3.CH4.H2N2.H2/c1-14-11-17(5-6-18(14)21)24-7-9-25(10-8-24)19(27)13-26-20-16(12-22-26)4-3-15(2)23-20;1-5-2-3-6(4-9)7(8)10-5;1-5-2-3-6(4-10)7(8)9-5;1-5-2-3-6-4-8-10-7(6)9-5;;1-2;/h3-6,11-12H,7-10,13H2,1-2H3;2-3H,1H3;2-4H,1H3;2-4H,1H3,(H,8,9,10);1H4;1-2H;1H/b;;;;;2-1+
• InChIKey: ANSQFQWWHHWIOR-BQHXYBKNSA-N
• XLogP: 9.57
• TPSA: 210.17 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 4
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	873.29
LogP ≤ 5	9.57
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-chloro-3-methylphenyl)piperazin-1-yl]-2-(6-methylpyrazolo[5,4-b]pyridin-1-yl)ethanone;2-chloro-6-methylpyridine-3-carbaldehyde;2-chloro-6-methylpyridine-3-carbonitrile;diazene;methane;6-methyl-1H-pyrazolo[5,4-b]pyridine;molecular hydrogen?

The IUPAC name of 1-[4-(4-chloro-3-methylphenyl)piperazin-1-yl]-2-(6-methylpyrazolo[5,4-b]pyridin-1-yl)ethanone;2-chloro-6-methylpyridine-3-carbaldehyde;2-chloro-6-methylpyridine-3-carbonitrile;diazene;methane;6-methyl-1H-pyrazolo[5,4-b]pyridine;molecular hydrogen (CID 157173380) is 1-[4-(4-chloro-3-methylphenyl)piperazin-1-yl]-2-(6-methylpyrazolo[5,4-b]pyridin-1-yl)ethanone;2-chloro-6-methylpyridine-3-carbaldehyde;2-chloro-6-methylpyridine-3-carbonitrile;diazene;methane;6-methyl-1H-pyrazolo[5,4-b]pyridine;molecular hydrogen.

What is the SMILES notation for 1-[4-(4-chloro-3-methylphenyl)piperazin-1-yl]-2-(6-methylpyrazolo[5,4-b]pyridin-1-yl)ethanone;2-chloro-6-methylpyridine-3-carbaldehyde;2-chloro-6-methylpyridine-3-carbonitrile;diazene;methane;6-methyl-1H-pyrazolo[5,4-b]pyridine;molecular hydrogen?

The canonical SMILES for 1-[4-(4-chloro-3-methylphenyl)piperazin-1-yl]-2-(6-methylpyrazolo[5,4-b]pyridin-1-yl)ethanone;2-chloro-6-methylpyridine-3-carbaldehyde;2-chloro-6-methylpyridine-3-carbonitrile;diazene;methane;6-methyl-1H-pyrazolo[5,4-b]pyridine;molecular hydrogen is C.Cc1ccc(C#N)c(Cl)n1.Cc1ccc(C=O)c(Cl)n1.Cc1ccc2cn[nH]c2n1.Cc1ccc2cnn(CC(=O)N3CCN(c4ccc(Cl)c(C)c4)CC3)c2n1.[H]/N=N/[H].[H][H].

What is the InChIKey of 1-[4-(4-chloro-3-methylphenyl)piperazin-1-yl]-2-(6-methylpyrazolo[5,4-b]pyridin-1-yl)ethanone;2-chloro-6-methylpyridine-3-carbaldehyde;2-chloro-6-methylpyridine-3-carbonitrile;diazene;methane;6-methyl-1H-pyrazolo[5,4-b]pyridine;molecular hydrogen?

The InChIKey is ANSQFQWWHHWIOR-BQHXYBKNSA-N. The full InChI is InChI=1S/C20H22ClN5O.C7H5ClN2.C7H6ClNO.C7H7N3.CH4.H2N2.H2/c1-14-11-17(5-6-18(14)21)24-7-9-25(10-8-24)19(27)13-26-20-16(12-22-26)4-3-15(2)23-20;1-5-2-3-6(4-9)7(8)10-5;1-5-2-3-6(4-10)7(8)9-5;1-5-2-3-6-4-8-10-7(6)9-5;;1-2;/h3-6,11-12H,7-10,13H2,1-2H3;2-3H,1H3;2-4H,1H3;2-4H,1H3,(H,8,9,10);1H4;1-2H;1H/b;;;;;2-1+;.

What are the key properties of 1-[4-(4-chloro-3-methylphenyl)piperazin-1-yl]-2-(6-methylpyrazolo[5,4-b]pyridin-1-yl)ethanone;2-chloro-6-methylpyridine-3-carbaldehyde;2-chloro-6-methylpyridine-3-carbonitrile;diazene;methane;6-methyl-1H-pyrazolo[5,4-b]pyridine;molecular hydrogen?

1-[4-(4-chloro-3-methylphenyl)piperazin-1-yl]-2-(6-methylpyrazolo[5,4-b]pyridin-1-yl)ethanone;2-chloro-6-methylpyridine-3-carbaldehyde;2-chloro-6-methylpyridine-3-carbonitrile;diazene;methane;6-methyl-1H-pyrazolo[5,4-b]pyridine;molecular hydrogen has a molecular weight of 873.29 g/mol, XLogP of 9.57, 4 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-(4-chloro-3-methylphenyl)piperazin-1-yl]-2-(6-methylpyrazolo[5,4-b]pyridin-1-yl)ethanone;2-chloro-6-methylpyridine-3-carbaldehyde;2-chloro-6-methylpyridine-3-carbonitrile;diazene;methane;6-methyl-1H-pyrazolo[5,4-b]pyridine;molecular hydrogen is sourced from PubChem (CID 157173380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).