[2-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl] 3-methyl-1,6-diphenylpyrazolo[5,4-b]pyridine-4-carboxylate

C33H32N4O4 — CID 5193723

About [2-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl] 3-methyl-1,6-diphenylpyrazolo[5,4-b]pyridine-4-carboxylate

[2-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl] 3-methyl-1,6-diphenylpyrazolo[5,4-b]pyridine-4-carboxylate (PubChem CID 5193723) has the molecular formula C33H32N4O4 and a molecular weight of 548.64 g/mol. Its IUPAC name is [2-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl] 3-methyl-1,6-diphenylpyrazolo[5,4-b]pyridine-4-carboxylate.

Molecular Properties

• Compound Name: [2-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl] 3-methyl-1,6-diphenylpyrazolo[5,4-b]pyridine-4-carboxylate
• PubChem CID: 5193723
• Molecular Formula: C33H32N4O4
• Molecular Weight: 548.64 g/mol
• Exact Mass: 548.24
• IUPAC Name: [2-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl] 3-methyl-1,6-diphenylpyrazolo[5,4-b]pyridine-4-carboxylate
• SMILES: Cc1nn(-c2ccccc2)c2nc(-c3ccccc3)cc(C(=O)OCC(=O)c3cc(C)n(CC4CCCO4)c3C)c12
• InChI: InChI=1S/C33H32N4O4/c1-21-17-27(23(3)36(21)19-26-15-10-16-40-26)30(38)20-41-33(39)28-18-29(24-11-6-4-7-12-24)34-32-31(28)22(2)35-37(32)25-13-8-5-9-14-25/h4-9,11-14,17-18,26H,10,15-16,19-20H2,1-3H3
• InChIKey: LTHXGBOMEQWUHN-UHFFFAOYSA-N
• XLogP: 6.03
• TPSA: 88.24 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	548.64
LogP ≤ 5	6.03
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of [2-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl] 3-methyl-1,6-diphenylpyrazolo[5,4-b]pyridine-4-carboxylate?

The IUPAC name of [2-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl] 3-methyl-1,6-diphenylpyrazolo[5,4-b]pyridine-4-carboxylate (CID 5193723) is [2-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl] 3-methyl-1,6-diphenylpyrazolo[5,4-b]pyridine-4-carboxylate.

What is the SMILES notation for [2-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl] 3-methyl-1,6-diphenylpyrazolo[5,4-b]pyridine-4-carboxylate?

The canonical SMILES for [2-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl] 3-methyl-1,6-diphenylpyrazolo[5,4-b]pyridine-4-carboxylate is Cc1nn(-c2ccccc2)c2nc(-c3ccccc3)cc(C(=O)OCC(=O)c3cc(C)n(CC4CCCO4)c3C)c12.

What is the InChIKey of [2-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl] 3-methyl-1,6-diphenylpyrazolo[5,4-b]pyridine-4-carboxylate?

The InChIKey is LTHXGBOMEQWUHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H32N4O4/c1-21-17-27(23(3)36(21)19-26-15-10-16-40-26)30(38)20-41-33(39)28-18-29(24-11-6-4-7-12-24)34-32-31(28)22(2)35-37(32)25-13-8-5-9-14-25/h4-9,11-14,17-18,26H,10,15-16,19-20H2,1-3H3.

What are the key properties of [2-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl] 3-methyl-1,6-diphenylpyrazolo[5,4-b]pyridine-4-carboxylate?

[2-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl] 3-methyl-1,6-diphenylpyrazolo[5,4-b]pyridine-4-carboxylate has a molecular weight of 548.64 g/mol, XLogP of 6.03, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl] 3-methyl-1,6-diphenylpyrazolo[5,4-b]pyridine-4-carboxylate is sourced from PubChem (CID 5193723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).