4-[(4-methoxyphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]-1-methyl-3-phenylpyrazolo[3,4-b]pyridine-5-carboxylic acid

C27H23N5O5S — CID 18549761

About 4-[(4-methoxyphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]-1-methyl-3-phenylpyrazolo[3,4-b]pyridine-5-carboxylic acid

4-[(4-methoxyphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]-1-methyl-3-phenylpyrazolo[3,4-b]pyridine-5-carboxylic acid (PubChem CID 18549761) has the molecular formula C27H23N5O5S and a molecular weight of 529.58 g/mol. Its IUPAC name is 4-[(4-methoxyphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]-1-methyl-3-phenylpyrazolo[3,4-b]pyridine-5-carboxylic acid.

Molecular Properties

• Compound Name: 4-[(4-methoxyphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]-1-methyl-3-phenylpyrazolo[3,4-b]pyridine-5-carboxylic acid
• PubChem CID: 18549761
• Molecular Formula: C27H23N5O5S
• Molecular Weight: 529.58 g/mol
• Exact Mass: 529.14
• IUPAC Name: 4-[(4-methoxyphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]-1-methyl-3-phenylpyrazolo[3,4-b]pyridine-5-carboxylic acid
• SMILES: COc1ccc(S(=O)(=O)N(Cc2cccnc2)c2c(C(=O)O)cnc3c2c(-c2ccccc2)nn3C)cc1
• InChI: InChI=1S/C27H23N5O5S/c1-31-26-23(24(30-31)19-8-4-3-5-9-19)25(22(16-29-26)27(33)34)32(17-18-7-6-14-28-15-18)38(35,36)21-12-10-20(37-2)11-13-21/h3-16H,17H2,1-2H3,(H,33,34)
• InChIKey: OLDOLDKFHHJYQX-UHFFFAOYSA-N
• XLogP: 4.13
• TPSA: 127.51 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	529.58
LogP ≤ 5	4.13
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-[(4-methoxyphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]-1-methyl-3-phenylpyrazolo[3,4-b]pyridine-5-carboxylic acid?

The IUPAC name of 4-[(4-methoxyphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]-1-methyl-3-phenylpyrazolo[3,4-b]pyridine-5-carboxylic acid (CID 18549761) is 4-[(4-methoxyphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]-1-methyl-3-phenylpyrazolo[3,4-b]pyridine-5-carboxylic acid.

What is the SMILES notation for 4-[(4-methoxyphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]-1-methyl-3-phenylpyrazolo[3,4-b]pyridine-5-carboxylic acid?

The canonical SMILES for 4-[(4-methoxyphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]-1-methyl-3-phenylpyrazolo[3,4-b]pyridine-5-carboxylic acid is COc1ccc(S(=O)(=O)N(Cc2cccnc2)c2c(C(=O)O)cnc3c2c(-c2ccccc2)nn3C)cc1.

What is the InChIKey of 4-[(4-methoxyphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]-1-methyl-3-phenylpyrazolo[3,4-b]pyridine-5-carboxylic acid?

The InChIKey is OLDOLDKFHHJYQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23N5O5S/c1-31-26-23(24(30-31)19-8-4-3-5-9-19)25(22(16-29-26)27(33)34)32(17-18-7-6-14-28-15-18)38(35,36)21-12-10-20(37-2)11-13-21/h3-16H,17H2,1-2H3,(H,33,34).

What are the key properties of 4-[(4-methoxyphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]-1-methyl-3-phenylpyrazolo[3,4-b]pyridine-5-carboxylic acid?

4-[(4-methoxyphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]-1-methyl-3-phenylpyrazolo[3,4-b]pyridine-5-carboxylic acid has a molecular weight of 529.58 g/mol, XLogP of 4.13, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(4-methoxyphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]-1-methyl-3-phenylpyrazolo[3,4-b]pyridine-5-carboxylic acid is sourced from PubChem (CID 18549761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).