1-(3-chloro-2-methylphenyl)-3,6-dimethyl-N-(3-propylsulfanylpropyl)pyrazolo[3,4-b]pyridine-4-carboxamide

C22H27ClN4OS — CID 20928025

About 1-(3-chloro-2-methylphenyl)-3,6-dimethyl-N-(3-propylsulfanylpropyl)pyrazolo[3,4-b]pyridine-4-carboxamide

1-(3-chloro-2-methylphenyl)-3,6-dimethyl-N-(3-propylsulfanylpropyl)pyrazolo[3,4-b]pyridine-4-carboxamide (PubChem CID 20928025) has the molecular formula C22H27ClN4OS and a molecular weight of 431.01 g/mol. Its IUPAC name is 1-(3-chloro-2-methylphenyl)-3,6-dimethyl-N-(3-propylsulfanylpropyl)pyrazolo[3,4-b]pyridine-4-carboxamide.

Molecular Properties

• Compound Name: 1-(3-chloro-2-methylphenyl)-3,6-dimethyl-N-(3-propylsulfanylpropyl)pyrazolo[3,4-b]pyridine-4-carboxamide
• PubChem CID: 20928025
• Molecular Formula: C22H27ClN4OS
• Molecular Weight: 431.01 g/mol
• Exact Mass: 430.16
• IUPAC Name: 1-(3-chloro-2-methylphenyl)-3,6-dimethyl-N-(3-propylsulfanylpropyl)pyrazolo[3,4-b]pyridine-4-carboxamide
• SMILES: CCCSCCCNC(=O)c1cc(C)nc2c1c(C)nn2-c1cccc(Cl)c1C
• InChI: InChI=1S/C22H27ClN4OS/c1-5-11-29-12-7-10-24-22(28)17-13-14(2)25-21-20(17)16(4)26-27(21)19-9-6-8-18(23)15(19)3/h6,8-9,13H,5,7,10-12H2,1-4H3,(H,24,28)
• InChIKey: XIIVSLJLNMEWAX-UHFFFAOYSA-N
• XLogP: 5.26
• TPSA: 59.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	431.01
LogP ≤ 5	5.26
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-2-methylphenyl)-3,6-dimethyl-N-(3-propylsulfanylpropyl)pyrazolo[3,4-b]pyridine-4-carboxamide?

The IUPAC name of 1-(3-chloro-2-methylphenyl)-3,6-dimethyl-N-(3-propylsulfanylpropyl)pyrazolo[3,4-b]pyridine-4-carboxamide (CID 20928025) is 1-(3-chloro-2-methylphenyl)-3,6-dimethyl-N-(3-propylsulfanylpropyl)pyrazolo[3,4-b]pyridine-4-carboxamide.

What is the SMILES notation for 1-(3-chloro-2-methylphenyl)-3,6-dimethyl-N-(3-propylsulfanylpropyl)pyrazolo[3,4-b]pyridine-4-carboxamide?

The canonical SMILES for 1-(3-chloro-2-methylphenyl)-3,6-dimethyl-N-(3-propylsulfanylpropyl)pyrazolo[3,4-b]pyridine-4-carboxamide is CCCSCCCNC(=O)c1cc(C)nc2c1c(C)nn2-c1cccc(Cl)c1C.

What is the InChIKey of 1-(3-chloro-2-methylphenyl)-3,6-dimethyl-N-(3-propylsulfanylpropyl)pyrazolo[3,4-b]pyridine-4-carboxamide?

The InChIKey is XIIVSLJLNMEWAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27ClN4OS/c1-5-11-29-12-7-10-24-22(28)17-13-14(2)25-21-20(17)16(4)26-27(21)19-9-6-8-18(23)15(19)3/h6,8-9,13H,5,7,10-12H2,1-4H3,(H,24,28).

What are the key properties of 1-(3-chloro-2-methylphenyl)-3,6-dimethyl-N-(3-propylsulfanylpropyl)pyrazolo[3,4-b]pyridine-4-carboxamide?

1-(3-chloro-2-methylphenyl)-3,6-dimethyl-N-(3-propylsulfanylpropyl)pyrazolo[3,4-b]pyridine-4-carboxamide has a molecular weight of 431.01 g/mol, XLogP of 5.26, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3-chloro-2-methylphenyl)-3,6-dimethyl-N-(3-propylsulfanylpropyl)pyrazolo[3,4-b]pyridine-4-carboxamide is sourced from PubChem (CID 20928025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).