[1-(2-chloroanilino)-1-oxopropan-2-yl] 6-(furan-2-yl)-1-propan-2-ylpyrazolo[5,4-b]pyridine-4-carboxylate

C23H21ClN4O4 — CID 46676720

About [1-(2-chloroanilino)-1-oxopropan-2-yl] 6-(furan-2-yl)-1-propan-2-ylpyrazolo[5,4-b]pyridine-4-carboxylate

[1-(2-chloroanilino)-1-oxopropan-2-yl] 6-(furan-2-yl)-1-propan-2-ylpyrazolo[5,4-b]pyridine-4-carboxylate (PubChem CID 46676720) has the molecular formula C23H21ClN4O4 and a molecular weight of 452.90 g/mol. Its IUPAC name is [1-(2-chloroanilino)-1-oxopropan-2-yl] 6-(furan-2-yl)-1-propan-2-ylpyrazolo[5,4-b]pyridine-4-carboxylate.

Molecular Properties

• Compound Name: [1-(2-chloroanilino)-1-oxopropan-2-yl] 6-(furan-2-yl)-1-propan-2-ylpyrazolo[5,4-b]pyridine-4-carboxylate
• PubChem CID: 46676720
• Molecular Formula: C23H21ClN4O4
• Molecular Weight: 452.90 g/mol
• Exact Mass: 452.13
• IUPAC Name: [1-(2-chloroanilino)-1-oxopropan-2-yl] 6-(furan-2-yl)-1-propan-2-ylpyrazolo[5,4-b]pyridine-4-carboxylate
• SMILES: CC(OC(=O)c1cc(-c2ccco2)nc2c1cnn2C(C)C)C(=O)Nc1ccccc1Cl
• InChI: InChI=1S/C23H21ClN4O4/c1-13(2)28-21-16(12-25-28)15(11-19(26-21)20-9-6-10-31-20)23(30)32-14(3)22(29)27-18-8-5-4-7-17(18)24/h4-14H,1-3H3,(H,27,29)
• InChIKey: ARTBRQXXCIOOGU-UHFFFAOYSA-N
• XLogP: 5.11
• TPSA: 99.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	452.90
LogP ≤ 5	5.11
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [1-(2-chloroanilino)-1-oxopropan-2-yl] 6-(furan-2-yl)-1-propan-2-ylpyrazolo[5,4-b]pyridine-4-carboxylate?

The IUPAC name of [1-(2-chloroanilino)-1-oxopropan-2-yl] 6-(furan-2-yl)-1-propan-2-ylpyrazolo[5,4-b]pyridine-4-carboxylate (CID 46676720) is [1-(2-chloroanilino)-1-oxopropan-2-yl] 6-(furan-2-yl)-1-propan-2-ylpyrazolo[5,4-b]pyridine-4-carboxylate.

What is the SMILES notation for [1-(2-chloroanilino)-1-oxopropan-2-yl] 6-(furan-2-yl)-1-propan-2-ylpyrazolo[5,4-b]pyridine-4-carboxylate?

The canonical SMILES for [1-(2-chloroanilino)-1-oxopropan-2-yl] 6-(furan-2-yl)-1-propan-2-ylpyrazolo[5,4-b]pyridine-4-carboxylate is CC(OC(=O)c1cc(-c2ccco2)nc2c1cnn2C(C)C)C(=O)Nc1ccccc1Cl.

What is the InChIKey of [1-(2-chloroanilino)-1-oxopropan-2-yl] 6-(furan-2-yl)-1-propan-2-ylpyrazolo[5,4-b]pyridine-4-carboxylate?

The InChIKey is ARTBRQXXCIOOGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21ClN4O4/c1-13(2)28-21-16(12-25-28)15(11-19(26-21)20-9-6-10-31-20)23(30)32-14(3)22(29)27-18-8-5-4-7-17(18)24/h4-14H,1-3H3,(H,27,29).

What are the key properties of [1-(2-chloroanilino)-1-oxopropan-2-yl] 6-(furan-2-yl)-1-propan-2-ylpyrazolo[5,4-b]pyridine-4-carboxylate?

[1-(2-chloroanilino)-1-oxopropan-2-yl] 6-(furan-2-yl)-1-propan-2-ylpyrazolo[5,4-b]pyridine-4-carboxylate has a molecular weight of 452.90 g/mol, XLogP of 5.11, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [1-(2-chloroanilino)-1-oxopropan-2-yl] 6-(furan-2-yl)-1-propan-2-ylpyrazolo[5,4-b]pyridine-4-carboxylate is sourced from PubChem (CID 46676720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).