[2-(4-cyanoanilino)-2-oxoethyl] 1,6-di(propan-2-yl)pyrazolo[5,4-b]pyridine-4-carboxylate

C22H23N5O3 — CID 8907935

About [2-(4-cyanoanilino)-2-oxoethyl] 1,6-di(propan-2-yl)pyrazolo[5,4-b]pyridine-4-carboxylate

[2-(4-cyanoanilino)-2-oxoethyl] 1,6-di(propan-2-yl)pyrazolo[5,4-b]pyridine-4-carboxylate (PubChem CID 8907935) has the molecular formula C22H23N5O3 and a molecular weight of 405.46 g/mol. Its IUPAC name is [2-(4-cyanoanilino)-2-oxoethyl] 1,6-di(propan-2-yl)pyrazolo[5,4-b]pyridine-4-carboxylate.

Molecular Properties

• Compound Name: [2-(4-cyanoanilino)-2-oxoethyl] 1,6-di(propan-2-yl)pyrazolo[5,4-b]pyridine-4-carboxylate
• PubChem CID: 8907935
• Molecular Formula: C22H23N5O3
• Molecular Weight: 405.46 g/mol
• Exact Mass: 405.18
• IUPAC Name: [2-(4-cyanoanilino)-2-oxoethyl] 1,6-di(propan-2-yl)pyrazolo[5,4-b]pyridine-4-carboxylate
• SMILES: CC(C)c1cc(C(=O)OCC(=O)Nc2ccc(C#N)cc2)c2cnn(C(C)C)c2n1
• InChI: InChI=1S/C22H23N5O3/c1-13(2)19-9-17(18-11-24-27(14(3)4)21(18)26-19)22(29)30-12-20(28)25-16-7-5-15(10-23)6-8-16/h5-9,11,13-14H,12H2,1-4H3,(H,25,28)
• InChIKey: ONXZOYUMAKNITD-UHFFFAOYSA-N
• XLogP: 3.80
• TPSA: 109.90 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	405.46
LogP ≤ 5	3.80
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [2-(4-cyanoanilino)-2-oxoethyl] 1,6-di(propan-2-yl)pyrazolo[5,4-b]pyridine-4-carboxylate?

The IUPAC name of [2-(4-cyanoanilino)-2-oxoethyl] 1,6-di(propan-2-yl)pyrazolo[5,4-b]pyridine-4-carboxylate (CID 8907935) is [2-(4-cyanoanilino)-2-oxoethyl] 1,6-di(propan-2-yl)pyrazolo[5,4-b]pyridine-4-carboxylate.

What is the SMILES notation for [2-(4-cyanoanilino)-2-oxoethyl] 1,6-di(propan-2-yl)pyrazolo[5,4-b]pyridine-4-carboxylate?

The canonical SMILES for [2-(4-cyanoanilino)-2-oxoethyl] 1,6-di(propan-2-yl)pyrazolo[5,4-b]pyridine-4-carboxylate is CC(C)c1cc(C(=O)OCC(=O)Nc2ccc(C#N)cc2)c2cnn(C(C)C)c2n1.

What is the InChIKey of [2-(4-cyanoanilino)-2-oxoethyl] 1,6-di(propan-2-yl)pyrazolo[5,4-b]pyridine-4-carboxylate?

The InChIKey is ONXZOYUMAKNITD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N5O3/c1-13(2)19-9-17(18-11-24-27(14(3)4)21(18)26-19)22(29)30-12-20(28)25-16-7-5-15(10-23)6-8-16/h5-9,11,13-14H,12H2,1-4H3,(H,25,28).

What are the key properties of [2-(4-cyanoanilino)-2-oxoethyl] 1,6-di(propan-2-yl)pyrazolo[5,4-b]pyridine-4-carboxylate?

[2-(4-cyanoanilino)-2-oxoethyl] 1,6-di(propan-2-yl)pyrazolo[5,4-b]pyridine-4-carboxylate has a molecular weight of 405.46 g/mol, XLogP of 3.80, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(4-cyanoanilino)-2-oxoethyl] 1,6-di(propan-2-yl)pyrazolo[5,4-b]pyridine-4-carboxylate is sourced from PubChem (CID 8907935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).