3-[4-[(1Z)-1-(3-fluorophenyl)buta-1,3-dienyl]-5-methyl-1H-pyrrol-2-yl]-5-[(2E,4Z)-5-methylhepta-2,4,6-trien-3-yl]-1H-pyrazolo[4,3-b]pyridine

C29H27FN4 — CID 145249920

About 3-[4-[(1Z)-1-(3-fluorophenyl)buta-1,3-dienyl]-5-methyl-1H-pyrrol-2-yl]-5-[(2E,4Z)-5-methylhepta-2,4,6-trien-3-yl]-1H-pyrazolo[4,3-b]pyridine

3-[4-[(1Z)-1-(3-fluorophenyl)buta-1,3-dienyl]-5-methyl-1H-pyrrol-2-yl]-5-[(2E,4Z)-5-methylhepta-2,4,6-trien-3-yl]-1H-pyrazolo[4,3-b]pyridine (PubChem CID 145249920) has the molecular formula C29H27FN4 and a molecular weight of 450.56 g/mol. Its IUPAC name is 3-[4-[(1Z)-1-(3-fluorophenyl)buta-1,3-dienyl]-5-methyl-1H-pyrrol-2-yl]-5-[(2E,4Z)-5-methylhepta-2,4,6-trien-3-yl]-1H-pyrazolo[4,3-b]pyridine.

Molecular Properties

• Compound Name: 3-[4-[(1Z)-1-(3-fluorophenyl)buta-1,3-dienyl]-5-methyl-1H-pyrrol-2-yl]-5-[(2E,4Z)-5-methylhepta-2,4,6-trien-3-yl]-1H-pyrazolo[4,3-b]pyridine
• PubChem CID: 145249920
• Molecular Formula: C29H27FN4
• Molecular Weight: 450.56 g/mol
• Exact Mass: 450.22
• IUPAC Name: 3-[4-[(1Z)-1-(3-fluorophenyl)buta-1,3-dienyl]-5-methyl-1H-pyrrol-2-yl]-5-[(2E,4Z)-5-methylhepta-2,4,6-trien-3-yl]-1H-pyrazolo[4,3-b]pyridine
• SMILES: C=C/C=C(/c1cccc(F)c1)c1cc(-c2n[nH]c3ccc(C(/C=C(/C)C=C)=C/C)nc23)[nH]c1C
• InChI: InChI=1S/C29H27FN4/c1-6-10-23(21-11-9-12-22(30)16-21)24-17-27(31-19(24)5)29-28-26(33-34-29)14-13-25(32-28)20(8-3)15-18(4)7-2/h6-17,31H,1-2H2,3-5H3,(H,33,34)/b18-15-,20-8+,23-10-
• InChIKey: JLXYKKCPEQHUQG-AUAHZOPKSA-N
• XLogP: 7.55
• TPSA: 57.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	450.56
LogP ≤ 5	7.55
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(1Z)-1-(3-fluorophenyl)buta-1,3-dienyl]-5-methyl-1H-pyrrol-2-yl]-5-[(2E,4Z)-5-methylhepta-2,4,6-trien-3-yl]-1H-pyrazolo[4,3-b]pyridine?

The IUPAC name of 3-[4-[(1Z)-1-(3-fluorophenyl)buta-1,3-dienyl]-5-methyl-1H-pyrrol-2-yl]-5-[(2E,4Z)-5-methylhepta-2,4,6-trien-3-yl]-1H-pyrazolo[4,3-b]pyridine (CID 145249920) is 3-[4-[(1Z)-1-(3-fluorophenyl)buta-1,3-dienyl]-5-methyl-1H-pyrrol-2-yl]-5-[(2E,4Z)-5-methylhepta-2,4,6-trien-3-yl]-1H-pyrazolo[4,3-b]pyridine.

What is the SMILES notation for 3-[4-[(1Z)-1-(3-fluorophenyl)buta-1,3-dienyl]-5-methyl-1H-pyrrol-2-yl]-5-[(2E,4Z)-5-methylhepta-2,4,6-trien-3-yl]-1H-pyrazolo[4,3-b]pyridine?

The canonical SMILES for 3-[4-[(1Z)-1-(3-fluorophenyl)buta-1,3-dienyl]-5-methyl-1H-pyrrol-2-yl]-5-[(2E,4Z)-5-methylhepta-2,4,6-trien-3-yl]-1H-pyrazolo[4,3-b]pyridine is C=C/C=C(/c1cccc(F)c1)c1cc(-c2n[nH]c3ccc(C(/C=C(/C)C=C)=C/C)nc23)[nH]c1C.

What is the InChIKey of 3-[4-[(1Z)-1-(3-fluorophenyl)buta-1,3-dienyl]-5-methyl-1H-pyrrol-2-yl]-5-[(2E,4Z)-5-methylhepta-2,4,6-trien-3-yl]-1H-pyrazolo[4,3-b]pyridine?

The InChIKey is JLXYKKCPEQHUQG-AUAHZOPKSA-N. The full InChI is InChI=1S/C29H27FN4/c1-6-10-23(21-11-9-12-22(30)16-21)24-17-27(31-19(24)5)29-28-26(33-34-29)14-13-25(32-28)20(8-3)15-18(4)7-2/h6-17,31H,1-2H2,3-5H3,(H,33,34)/b18-15-,20-8+,23-10-.

What are the key properties of 3-[4-[(1Z)-1-(3-fluorophenyl)buta-1,3-dienyl]-5-methyl-1H-pyrrol-2-yl]-5-[(2E,4Z)-5-methylhepta-2,4,6-trien-3-yl]-1H-pyrazolo[4,3-b]pyridine?

3-[4-[(1Z)-1-(3-fluorophenyl)buta-1,3-dienyl]-5-methyl-1H-pyrrol-2-yl]-5-[(2E,4Z)-5-methylhepta-2,4,6-trien-3-yl]-1H-pyrazolo[4,3-b]pyridine has a molecular weight of 450.56 g/mol, XLogP of 7.55, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[(1Z)-1-(3-fluorophenyl)buta-1,3-dienyl]-5-methyl-1H-pyrrol-2-yl]-5-[(2E,4Z)-5-methylhepta-2,4,6-trien-3-yl]-1H-pyrazolo[4,3-b]pyridine is sourced from PubChem (CID 145249920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).