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

C30H29FN4 — CID 145250370

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

3-[4-[(1Z)-1-(3-fluoro-5-methylphenyl)buta-1,3-dienyl]-5-methyl-1H-pyrrol-2-yl]-5-[(2E,4Z)-5-methylhepta-2,4,6-trien-3-yl]-2H-pyrazolo[3,4-b]pyridine (PubChem CID 145250370) has the molecular formula C30H29FN4 and a molecular weight of 464.59 g/mol. Its IUPAC name is 3-[4-[(1Z)-1-(3-fluoro-5-methylphenyl)buta-1,3-dienyl]-5-methyl-1H-pyrrol-2-yl]-5-[(2E,4Z)-5-methylhepta-2,4,6-trien-3-yl]-2H-pyrazolo[3,4-b]pyridine.

Molecular Properties

• Compound Name: 3-[4-[(1Z)-1-(3-fluoro-5-methylphenyl)buta-1,3-dienyl]-5-methyl-1H-pyrrol-2-yl]-5-[(2E,4Z)-5-methylhepta-2,4,6-trien-3-yl]-2H-pyrazolo[3,4-b]pyridine
• PubChem CID: 145250370
• Molecular Formula: C30H29FN4
• Molecular Weight: 464.59 g/mol
• Exact Mass: 464.24
• IUPAC Name: 3-[4-[(1Z)-1-(3-fluoro-5-methylphenyl)buta-1,3-dienyl]-5-methyl-1H-pyrrol-2-yl]-5-[(2E,4Z)-5-methylhepta-2,4,6-trien-3-yl]-2H-pyrazolo[3,4-b]pyridine
• SMILES: C=C/C=C(/c1cc(C)cc(F)c1)c1cc(-c2[nH]nc3ncc(C(/C=C(/C)C=C)=C/C)cc23)[nH]c1C
• InChI: InChI=1S/C30H29FN4/c1-7-10-25(22-12-19(5)13-24(31)14-22)26-16-28(33-20(26)6)29-27-15-23(17-32-30(27)35-34-29)21(9-3)11-18(4)8-2/h7-17,33H,1-2H2,3-6H3,(H,32,34,35)/b18-11-,21-9+,25-10-
• InChIKey: ULZFPRQLQJZESM-UCQHBGSSSA-N
• XLogP: 7.86
• TPSA: 57.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	464.59
LogP ≤ 5	7.86
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-fluoro-5-methylphenyl)buta-1,3-dienyl]-5-methyl-1H-pyrrol-2-yl]-5-[(2E,4Z)-5-methylhepta-2,4,6-trien-3-yl]-2H-pyrazolo[3,4-b]pyridine?

The IUPAC name of 3-[4-[(1Z)-1-(3-fluoro-5-methylphenyl)buta-1,3-dienyl]-5-methyl-1H-pyrrol-2-yl]-5-[(2E,4Z)-5-methylhepta-2,4,6-trien-3-yl]-2H-pyrazolo[3,4-b]pyridine (CID 145250370) is 3-[4-[(1Z)-1-(3-fluoro-5-methylphenyl)buta-1,3-dienyl]-5-methyl-1H-pyrrol-2-yl]-5-[(2E,4Z)-5-methylhepta-2,4,6-trien-3-yl]-2H-pyrazolo[3,4-b]pyridine.

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

The canonical SMILES for 3-[4-[(1Z)-1-(3-fluoro-5-methylphenyl)buta-1,3-dienyl]-5-methyl-1H-pyrrol-2-yl]-5-[(2E,4Z)-5-methylhepta-2,4,6-trien-3-yl]-2H-pyrazolo[3,4-b]pyridine is C=C/C=C(/c1cc(C)cc(F)c1)c1cc(-c2[nH]nc3ncc(C(/C=C(/C)C=C)=C/C)cc23)[nH]c1C.

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

The InChIKey is ULZFPRQLQJZESM-UCQHBGSSSA-N. The full InChI is InChI=1S/C30H29FN4/c1-7-10-25(22-12-19(5)13-24(31)14-22)26-16-28(33-20(26)6)29-27-15-23(17-32-30(27)35-34-29)21(9-3)11-18(4)8-2/h7-17,33H,1-2H2,3-6H3,(H,32,34,35)/b18-11-,21-9+,25-10-.

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

3-[4-[(1Z)-1-(3-fluoro-5-methylphenyl)buta-1,3-dienyl]-5-methyl-1H-pyrrol-2-yl]-5-[(2E,4Z)-5-methylhepta-2,4,6-trien-3-yl]-2H-pyrazolo[3,4-b]pyridine has a molecular weight of 464.59 g/mol, XLogP of 7.86, 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-fluoro-5-methylphenyl)buta-1,3-dienyl]-5-methyl-1H-pyrrol-2-yl]-5-[(2E,4Z)-5-methylhepta-2,4,6-trien-3-yl]-2H-pyrazolo[3,4-b]pyridine is sourced from PubChem (CID 145250370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).