3-[3-[4-[(1Z)-buta-1,3-dienyl]-5-methyl-1H-imidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-5-ethyl-N,N-dimethylaniline

C24H26N6 — CID 137098256

About 3-[3-[4-[(1Z)-buta-1,3-dienyl]-5-methyl-1H-imidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-5-ethyl-N,N-dimethylaniline

3-[3-[4-[(1Z)-buta-1,3-dienyl]-5-methyl-1H-imidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-5-ethyl-N,N-dimethylaniline (PubChem CID 137098256) has the molecular formula C24H26N6 and a molecular weight of 398.51 g/mol. Its IUPAC name is 3-[3-[4-[(1Z)-buta-1,3-dienyl]-5-methyl-1H-imidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-5-ethyl-N,N-dimethylaniline.

Molecular Properties

• Compound Name: 3-[3-[4-[(1Z)-buta-1,3-dienyl]-5-methyl-1H-imidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-5-ethyl-N,N-dimethylaniline
• PubChem CID: 137098256
• Molecular Formula: C24H26N6
• Molecular Weight: 398.51 g/mol
• Exact Mass: 398.22
• IUPAC Name: 3-[3-[4-[(1Z)-buta-1,3-dienyl]-5-methyl-1H-imidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-5-ethyl-N,N-dimethylaniline
• SMILES: C=C/C=C\c1nc(-c2[nH]nc3ncc(-c4cc(CC)cc(N(C)C)c4)cc23)[nH]c1C
• InChI: InChI=1S/C24H26N6/c1-6-8-9-21-15(3)26-24(27-21)22-20-13-18(14-25-23(20)29-28-22)17-10-16(7-2)11-19(12-17)30(4)5/h6,8-14H,1,7H2,2-5H3,(H,26,27)(H,25,28,29)/b9-8-
• InChIKey: JJBSBESHHJARKO-HJWRWDBZSA-N
• XLogP: 5.15
• TPSA: 73.49 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	398.51
LogP ≤ 5	5.15
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[3-[4-[(1Z)-buta-1,3-dienyl]-5-methyl-1H-imidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-5-ethyl-N,N-dimethylaniline?

The IUPAC name of 3-[3-[4-[(1Z)-buta-1,3-dienyl]-5-methyl-1H-imidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-5-ethyl-N,N-dimethylaniline (CID 137098256) is 3-[3-[4-[(1Z)-buta-1,3-dienyl]-5-methyl-1H-imidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-5-ethyl-N,N-dimethylaniline.

What is the SMILES notation for 3-[3-[4-[(1Z)-buta-1,3-dienyl]-5-methyl-1H-imidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-5-ethyl-N,N-dimethylaniline?

The canonical SMILES for 3-[3-[4-[(1Z)-buta-1,3-dienyl]-5-methyl-1H-imidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-5-ethyl-N,N-dimethylaniline is C=C/C=C\c1nc(-c2[nH]nc3ncc(-c4cc(CC)cc(N(C)C)c4)cc23)[nH]c1C.

What is the InChIKey of 3-[3-[4-[(1Z)-buta-1,3-dienyl]-5-methyl-1H-imidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-5-ethyl-N,N-dimethylaniline?

The InChIKey is JJBSBESHHJARKO-HJWRWDBZSA-N. The full InChI is InChI=1S/C24H26N6/c1-6-8-9-21-15(3)26-24(27-21)22-20-13-18(14-25-23(20)29-28-22)17-10-16(7-2)11-19(12-17)30(4)5/h6,8-14H,1,7H2,2-5H3,(H,26,27)(H,25,28,29)/b9-8-.

What are the key properties of 3-[3-[4-[(1Z)-buta-1,3-dienyl]-5-methyl-1H-imidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-5-ethyl-N,N-dimethylaniline?

3-[3-[4-[(1Z)-buta-1,3-dienyl]-5-methyl-1H-imidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-5-ethyl-N,N-dimethylaniline has a molecular weight of 398.51 g/mol, XLogP of 5.15, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[4-[(1Z)-buta-1,3-dienyl]-5-methyl-1H-imidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-5-ethyl-N,N-dimethylaniline is sourced from PubChem (CID 137098256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).