3-cyclobutyl-4-[2-(4-methyl-1,4-diazepan-1-yl)ethoxy]-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylic acid

C25H31N5O3 — CID 126743375

About 3-cyclobutyl-4-[2-(4-methyl-1,4-diazepan-1-yl)ethoxy]-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylic acid

3-cyclobutyl-4-[2-(4-methyl-1,4-diazepan-1-yl)ethoxy]-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylic acid (PubChem CID 126743375) has the molecular formula C25H31N5O3 and a molecular weight of 449.56 g/mol. Its IUPAC name is 3-cyclobutyl-4-[2-(4-methyl-1,4-diazepan-1-yl)ethoxy]-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylic acid.

Molecular Properties

• Compound Name: 3-cyclobutyl-4-[2-(4-methyl-1,4-diazepan-1-yl)ethoxy]-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylic acid
• PubChem CID: 126743375
• Molecular Formula: C25H31N5O3
• Molecular Weight: 449.56 g/mol
• Exact Mass: 449.24
• IUPAC Name: 3-cyclobutyl-4-[2-(4-methyl-1,4-diazepan-1-yl)ethoxy]-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylic acid
• SMILES: CN1CCCN(CCOc2cc(C(=O)O)nc3c2c(C2CCC2)nn3-c2ccccc2)CC1
• InChI: InChI=1S/C25H31N5O3/c1-28-11-6-12-29(14-13-28)15-16-33-21-17-20(25(31)32)26-24-22(21)23(18-7-5-8-18)27-30(24)19-9-3-2-4-10-19/h2-4,9-10,17-18H,5-8,11-16H2,1H3,(H,31,32)
• InChIKey: FYADJEYSNUEDML-UHFFFAOYSA-N
• XLogP: 3.40
• TPSA: 83.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	449.56
LogP ≤ 5	3.40
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-cyclobutyl-4-[2-(4-methyl-1,4-diazepan-1-yl)ethoxy]-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylic acid?

The IUPAC name of 3-cyclobutyl-4-[2-(4-methyl-1,4-diazepan-1-yl)ethoxy]-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylic acid (CID 126743375) is 3-cyclobutyl-4-[2-(4-methyl-1,4-diazepan-1-yl)ethoxy]-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylic acid.

What is the SMILES notation for 3-cyclobutyl-4-[2-(4-methyl-1,4-diazepan-1-yl)ethoxy]-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylic acid?

The canonical SMILES for 3-cyclobutyl-4-[2-(4-methyl-1,4-diazepan-1-yl)ethoxy]-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylic acid is CN1CCCN(CCOc2cc(C(=O)O)nc3c2c(C2CCC2)nn3-c2ccccc2)CC1.

What is the InChIKey of 3-cyclobutyl-4-[2-(4-methyl-1,4-diazepan-1-yl)ethoxy]-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylic acid?

The InChIKey is FYADJEYSNUEDML-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N5O3/c1-28-11-6-12-29(14-13-28)15-16-33-21-17-20(25(31)32)26-24-22(21)23(18-7-5-8-18)27-30(24)19-9-3-2-4-10-19/h2-4,9-10,17-18H,5-8,11-16H2,1H3,(H,31,32).

What are the key properties of 3-cyclobutyl-4-[2-(4-methyl-1,4-diazepan-1-yl)ethoxy]-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylic acid?

3-cyclobutyl-4-[2-(4-methyl-1,4-diazepan-1-yl)ethoxy]-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylic acid has a molecular weight of 449.56 g/mol, XLogP of 3.40, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-cyclobutyl-4-[2-(4-methyl-1,4-diazepan-1-yl)ethoxy]-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylic acid is sourced from PubChem (CID 126743375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).