[2-[methyl-[2-(4-methylanilino)-2-oxoethyl]amino]-2-oxoethyl] 1,3-dimethylpyrazolo[5,4-b]pyridine-5-carboxylate

C21H23N5O4 — CID 46514004

About [2-[methyl-[2-(4-methylanilino)-2-oxoethyl]amino]-2-oxoethyl] 1,3-dimethylpyrazolo[5,4-b]pyridine-5-carboxylate

[2-[methyl-[2-(4-methylanilino)-2-oxoethyl]amino]-2-oxoethyl] 1,3-dimethylpyrazolo[5,4-b]pyridine-5-carboxylate (PubChem CID 46514004) has the molecular formula C21H23N5O4 and a molecular weight of 409.45 g/mol. Its IUPAC name is [2-[methyl-[2-(4-methylanilino)-2-oxoethyl]amino]-2-oxoethyl] 1,3-dimethylpyrazolo[5,4-b]pyridine-5-carboxylate.

Molecular Properties

• Compound Name: [2-[methyl-[2-(4-methylanilino)-2-oxoethyl]amino]-2-oxoethyl] 1,3-dimethylpyrazolo[5,4-b]pyridine-5-carboxylate
• PubChem CID: 46514004
• Molecular Formula: C21H23N5O4
• Molecular Weight: 409.45 g/mol
• Exact Mass: 409.18
• IUPAC Name: [2-[methyl-[2-(4-methylanilino)-2-oxoethyl]amino]-2-oxoethyl] 1,3-dimethylpyrazolo[5,4-b]pyridine-5-carboxylate
• SMILES: Cc1ccc(NC(=O)CN(C)C(=O)COC(=O)c2cnc3c(c2)c(C)nn3C)cc1
• InChI: InChI=1S/C21H23N5O4/c1-13-5-7-16(8-6-13)23-18(27)11-25(3)19(28)12-30-21(29)15-9-17-14(2)24-26(4)20(17)22-10-15/h5-10H,11-12H2,1-4H3,(H,23,27)
• InChIKey: HINNBZSZKMZCBK-UHFFFAOYSA-N
• XLogP: 1.84
• TPSA: 106.42 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	409.45
LogP ≤ 5	1.84
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [2-[methyl-[2-(4-methylanilino)-2-oxoethyl]amino]-2-oxoethyl] 1,3-dimethylpyrazolo[5,4-b]pyridine-5-carboxylate?

The IUPAC name of [2-[methyl-[2-(4-methylanilino)-2-oxoethyl]amino]-2-oxoethyl] 1,3-dimethylpyrazolo[5,4-b]pyridine-5-carboxylate (CID 46514004) is [2-[methyl-[2-(4-methylanilino)-2-oxoethyl]amino]-2-oxoethyl] 1,3-dimethylpyrazolo[5,4-b]pyridine-5-carboxylate.

What is the SMILES notation for [2-[methyl-[2-(4-methylanilino)-2-oxoethyl]amino]-2-oxoethyl] 1,3-dimethylpyrazolo[5,4-b]pyridine-5-carboxylate?

The canonical SMILES for [2-[methyl-[2-(4-methylanilino)-2-oxoethyl]amino]-2-oxoethyl] 1,3-dimethylpyrazolo[5,4-b]pyridine-5-carboxylate is Cc1ccc(NC(=O)CN(C)C(=O)COC(=O)c2cnc3c(c2)c(C)nn3C)cc1.

What is the InChIKey of [2-[methyl-[2-(4-methylanilino)-2-oxoethyl]amino]-2-oxoethyl] 1,3-dimethylpyrazolo[5,4-b]pyridine-5-carboxylate?

The InChIKey is HINNBZSZKMZCBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N5O4/c1-13-5-7-16(8-6-13)23-18(27)11-25(3)19(28)12-30-21(29)15-9-17-14(2)24-26(4)20(17)22-10-15/h5-10H,11-12H2,1-4H3,(H,23,27).

What are the key properties of [2-[methyl-[2-(4-methylanilino)-2-oxoethyl]amino]-2-oxoethyl] 1,3-dimethylpyrazolo[5,4-b]pyridine-5-carboxylate?

[2-[methyl-[2-(4-methylanilino)-2-oxoethyl]amino]-2-oxoethyl] 1,3-dimethylpyrazolo[5,4-b]pyridine-5-carboxylate has a molecular weight of 409.45 g/mol, XLogP of 1.84, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[methyl-[2-(4-methylanilino)-2-oxoethyl]amino]-2-oxoethyl] 1,3-dimethylpyrazolo[5,4-b]pyridine-5-carboxylate is sourced from PubChem (CID 46514004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).