4-[5-cyclopropyl-3-iodo-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-4-yl]piperazine-1-carboxylic acid

C22H24IN5O3 — CID 68759222

About 4-[5-cyclopropyl-3-iodo-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-4-yl]piperazine-1-carboxylic acid

4-[5-cyclopropyl-3-iodo-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-4-yl]piperazine-1-carboxylic acid (PubChem CID 68759222) has the molecular formula C22H24IN5O3 and a molecular weight of 533.37 g/mol. Its IUPAC name is 4-[5-cyclopropyl-3-iodo-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-4-yl]piperazine-1-carboxylic acid.

Molecular Properties

• Compound Name: 4-[5-cyclopropyl-3-iodo-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-4-yl]piperazine-1-carboxylic acid
• PubChem CID: 68759222
• Molecular Formula: C22H24IN5O3
• Molecular Weight: 533.37 g/mol
• Exact Mass: 533.09
• IUPAC Name: 4-[5-cyclopropyl-3-iodo-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-4-yl]piperazine-1-carboxylic acid
• SMILES: COc1ccc(Cn2nc(I)c3c(N4CCN(C(=O)O)CC4)c(C4CC4)cnc32)cc1
• InChI: InChI=1S/C22H24IN5O3/c1-31-16-6-2-14(3-7-16)13-28-21-18(20(23)25-28)19(17(12-24-21)15-4-5-15)26-8-10-27(11-9-26)22(29)30/h2-3,6-7,12,15H,4-5,8-11,13H2,1H3,(H,29,30)
• InChIKey: ODBVPPFWZGZWOX-UHFFFAOYSA-N
• XLogP: 3.77
• TPSA: 83.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	533.37
LogP ≤ 5	3.77
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[5-cyclopropyl-3-iodo-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-4-yl]piperazine-1-carboxylic acid?

The IUPAC name of 4-[5-cyclopropyl-3-iodo-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-4-yl]piperazine-1-carboxylic acid (CID 68759222) is 4-[5-cyclopropyl-3-iodo-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-4-yl]piperazine-1-carboxylic acid.

What is the SMILES notation for 4-[5-cyclopropyl-3-iodo-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-4-yl]piperazine-1-carboxylic acid?

The canonical SMILES for 4-[5-cyclopropyl-3-iodo-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-4-yl]piperazine-1-carboxylic acid is COc1ccc(Cn2nc(I)c3c(N4CCN(C(=O)O)CC4)c(C4CC4)cnc32)cc1.

What is the InChIKey of 4-[5-cyclopropyl-3-iodo-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-4-yl]piperazine-1-carboxylic acid?

The InChIKey is ODBVPPFWZGZWOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24IN5O3/c1-31-16-6-2-14(3-7-16)13-28-21-18(20(23)25-28)19(17(12-24-21)15-4-5-15)26-8-10-27(11-9-26)22(29)30/h2-3,6-7,12,15H,4-5,8-11,13H2,1H3,(H,29,30).

What are the key properties of 4-[5-cyclopropyl-3-iodo-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-4-yl]piperazine-1-carboxylic acid?

4-[5-cyclopropyl-3-iodo-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-4-yl]piperazine-1-carboxylic acid has a molecular weight of 533.37 g/mol, XLogP of 3.77, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[5-cyclopropyl-3-iodo-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-4-yl]piperazine-1-carboxylic acid is sourced from PubChem (CID 68759222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).