1-[[4-(4-chloro-3,5-dimethylphenoxy)phenyl]methyl]-3-methyl-6-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]pyrazolo[3,4-b]pyridine-4-carboxylic acid

C34H32ClN3O6 — CID 118423488

About 1-[[4-(4-chloro-3,5-dimethylphenoxy)phenyl]methyl]-3-methyl-6-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]pyrazolo[3,4-b]pyridine-4-carboxylic acid

1-[[4-(4-chloro-3,5-dimethylphenoxy)phenyl]methyl]-3-methyl-6-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]pyrazolo[3,4-b]pyridine-4-carboxylic acid (PubChem CID 118423488) has the molecular formula C34H32ClN3O6 and a molecular weight of 614.10 g/mol. Its IUPAC name is 1-[[4-(4-chloro-3,5-dimethylphenoxy)phenyl]methyl]-3-methyl-6-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]pyrazolo[3,4-b]pyridine-4-carboxylic acid.

Molecular Properties

• Compound Name: 1-[[4-(4-chloro-3,5-dimethylphenoxy)phenyl]methyl]-3-methyl-6-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]pyrazolo[3,4-b]pyridine-4-carboxylic acid
• PubChem CID: 118423488
• Molecular Formula: C34H32ClN3O6
• Molecular Weight: 614.10 g/mol
• Exact Mass: 613.20
• IUPAC Name: 1-[[4-(4-chloro-3,5-dimethylphenoxy)phenyl]methyl]-3-methyl-6-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]pyrazolo[3,4-b]pyridine-4-carboxylic acid
• SMILES: COc1cc(/C=C/c2cc(C(=O)O)c3c(C)nn(Cc4ccc(Oc5cc(C)c(Cl)c(C)c5)cc4)c3n2)cc(OC)c1OC
• InChI: InChI=1S/C34H32ClN3O6/c1-19-13-26(14-20(2)31(19)35)44-25-11-8-22(9-12-25)18-38-33-30(21(3)37-38)27(34(39)40)17-24(36-33)10-7-23-15-28(41-4)32(43-6)29(16-23)42-5/h7-17H,18H2,1-6H3,(H,39,40)/b10-7+
• InChIKey: LRXHVUVGSIHTFF-JXMROGBWSA-N
• XLogP: 7.74
• TPSA: 104.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	614.10
LogP ≤ 5	7.74
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-[[4-(4-chloro-3,5-dimethylphenoxy)phenyl]methyl]-3-methyl-6-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]pyrazolo[3,4-b]pyridine-4-carboxylic acid?

The IUPAC name of 1-[[4-(4-chloro-3,5-dimethylphenoxy)phenyl]methyl]-3-methyl-6-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]pyrazolo[3,4-b]pyridine-4-carboxylic acid (CID 118423488) is 1-[[4-(4-chloro-3,5-dimethylphenoxy)phenyl]methyl]-3-methyl-6-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]pyrazolo[3,4-b]pyridine-4-carboxylic acid.

What is the SMILES notation for 1-[[4-(4-chloro-3,5-dimethylphenoxy)phenyl]methyl]-3-methyl-6-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]pyrazolo[3,4-b]pyridine-4-carboxylic acid?

The canonical SMILES for 1-[[4-(4-chloro-3,5-dimethylphenoxy)phenyl]methyl]-3-methyl-6-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]pyrazolo[3,4-b]pyridine-4-carboxylic acid is COc1cc(/C=C/c2cc(C(=O)O)c3c(C)nn(Cc4ccc(Oc5cc(C)c(Cl)c(C)c5)cc4)c3n2)cc(OC)c1OC.

What is the InChIKey of 1-[[4-(4-chloro-3,5-dimethylphenoxy)phenyl]methyl]-3-methyl-6-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]pyrazolo[3,4-b]pyridine-4-carboxylic acid?

The InChIKey is LRXHVUVGSIHTFF-JXMROGBWSA-N. The full InChI is InChI=1S/C34H32ClN3O6/c1-19-13-26(14-20(2)31(19)35)44-25-11-8-22(9-12-25)18-38-33-30(21(3)37-38)27(34(39)40)17-24(36-33)10-7-23-15-28(41-4)32(43-6)29(16-23)42-5/h7-17H,18H2,1-6H3,(H,39,40)/b10-7+.

What are the key properties of 1-[[4-(4-chloro-3,5-dimethylphenoxy)phenyl]methyl]-3-methyl-6-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]pyrazolo[3,4-b]pyridine-4-carboxylic acid?

1-[[4-(4-chloro-3,5-dimethylphenoxy)phenyl]methyl]-3-methyl-6-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]pyrazolo[3,4-b]pyridine-4-carboxylic acid has a molecular weight of 614.10 g/mol, XLogP of 7.74, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[4-(4-chloro-3,5-dimethylphenoxy)phenyl]methyl]-3-methyl-6-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]pyrazolo[3,4-b]pyridine-4-carboxylic acid is sourced from PubChem (CID 118423488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).