2-methyl-3-[4-[(1-propan-2-ylpyrazolo[3,4-b]pyridine-5-carbonyl)amino]phenyl]propanoic acid

C20H22N4O3 — CID 120541413

About 2-methyl-3-[4-[(1-propan-2-ylpyrazolo[3,4-b]pyridine-5-carbonyl)amino]phenyl]propanoic acid

2-methyl-3-[4-[(1-propan-2-ylpyrazolo[3,4-b]pyridine-5-carbonyl)amino]phenyl]propanoic acid (PubChem CID 120541413) has the molecular formula C20H22N4O3 and a molecular weight of 366.42 g/mol. Its IUPAC name is 2-methyl-3-[4-[(1-propan-2-ylpyrazolo[3,4-b]pyridine-5-carbonyl)amino]phenyl]propanoic acid.

Molecular Properties

• Compound Name: 2-methyl-3-[4-[(1-propan-2-ylpyrazolo[3,4-b]pyridine-5-carbonyl)amino]phenyl]propanoic acid
• PubChem CID: 120541413
• Molecular Formula: C20H22N4O3
• Molecular Weight: 366.42 g/mol
• Exact Mass: 366.17
• IUPAC Name: 2-methyl-3-[4-[(1-propan-2-ylpyrazolo[3,4-b]pyridine-5-carbonyl)amino]phenyl]propanoic acid
• SMILES: CC(Cc1ccc(NC(=O)c2cnc3c(cnn3C(C)C)c2)cc1)C(=O)O
• InChI: InChI=1S/C20H22N4O3/c1-12(2)24-18-15(11-22-24)9-16(10-21-18)19(25)23-17-6-4-14(5-7-17)8-13(3)20(26)27/h4-7,9-13H,8H2,1-3H3,(H,23,25)(H,26,27)
• InChIKey: ZCUXGKSMWVVNJC-UHFFFAOYSA-N
• XLogP: 3.53
• TPSA: 97.11 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	366.42
LogP ≤ 5	3.53
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-[4-[(1-propan-2-ylpyrazolo[3,4-b]pyridine-5-carbonyl)amino]phenyl]propanoic acid?

The IUPAC name of 2-methyl-3-[4-[(1-propan-2-ylpyrazolo[3,4-b]pyridine-5-carbonyl)amino]phenyl]propanoic acid (CID 120541413) is 2-methyl-3-[4-[(1-propan-2-ylpyrazolo[3,4-b]pyridine-5-carbonyl)amino]phenyl]propanoic acid.

What is the SMILES notation for 2-methyl-3-[4-[(1-propan-2-ylpyrazolo[3,4-b]pyridine-5-carbonyl)amino]phenyl]propanoic acid?

The canonical SMILES for 2-methyl-3-[4-[(1-propan-2-ylpyrazolo[3,4-b]pyridine-5-carbonyl)amino]phenyl]propanoic acid is CC(Cc1ccc(NC(=O)c2cnc3c(cnn3C(C)C)c2)cc1)C(=O)O.

What is the InChIKey of 2-methyl-3-[4-[(1-propan-2-ylpyrazolo[3,4-b]pyridine-5-carbonyl)amino]phenyl]propanoic acid?

The InChIKey is ZCUXGKSMWVVNJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O3/c1-12(2)24-18-15(11-22-24)9-16(10-21-18)19(25)23-17-6-4-14(5-7-17)8-13(3)20(26)27/h4-7,9-13H,8H2,1-3H3,(H,23,25)(H,26,27).

What are the key properties of 2-methyl-3-[4-[(1-propan-2-ylpyrazolo[3,4-b]pyridine-5-carbonyl)amino]phenyl]propanoic acid?

2-methyl-3-[4-[(1-propan-2-ylpyrazolo[3,4-b]pyridine-5-carbonyl)amino]phenyl]propanoic acid has a molecular weight of 366.42 g/mol, XLogP of 3.53, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methyl-3-[4-[(1-propan-2-ylpyrazolo[3,4-b]pyridine-5-carbonyl)amino]phenyl]propanoic acid is sourced from PubChem (CID 120541413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).