(1E)-1-({4-[(4-fluorophenyl)methoxy]phenyl}methylidene)-2-[1-(3-methoxyphenyl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]hydrazine

C26H21FN6O2 — CID 91068408

About (1E)-1-({4-[(4-fluorophenyl)methoxy]phenyl}methylidene)-2-[1-(3-methoxyphenyl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]hydrazine

(1E)-1-({4-[(4-fluorophenyl)methoxy]phenyl}methylidene)-2-[1-(3-methoxyphenyl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]hydrazine (PubChem CID 91068408) has the molecular formula C26H21FN6O2 and a molecular weight of 468.50 g/mol. Its IUPAC name is [4-[(4-fluorophenyl)methoxy]phenyl]methyl-[1-(3-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]diazene.

Molecular Properties

• Compound Name: (1E)-1-({4-[(4-fluorophenyl)methoxy]phenyl}methylidene)-2-[1-(3-methoxyphenyl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]hydrazine
• PubChem CID: 91068408
• Molecular Formula: C26H21FN6O2
• Molecular Weight: 468.50 g/mol
• Exact Mass: 468.17
• IUPAC Name: [4-[(4-fluorophenyl)methoxy]phenyl]methyl-[1-(3-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]diazene
• SMILES: COC1=CC=CC(=C1)N2C3=NC=NC(=C3C=N2)N=NCC4=CC=C(C=C4)OCC5=CC=C(C=C5)F
• InChI: InChI=1S/C26H21FN6O2/c1-34-23-4-2-3-21(13-23)33-26-24(15-31-33)25(28-17-29-26)32-30-14-18-7-11-22(12-8-18)35-16-19-5-9-20(27)10-6-19/h2-13,15,17H,14,16H2,1H3
• InChIKey: SWZYLVJFOHGVEW-UHFFFAOYSA-N
• XLogP: 5.40
• TPSA: 86.80 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: 670

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	468.50
LogP ≤ 5	5.40
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1E)-1-({4-[(4-fluorophenyl)methoxy]phenyl}methylidene)-2-[1-(3-methoxyphenyl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]hydrazine?

The IUPAC name of (1E)-1-({4-[(4-fluorophenyl)methoxy]phenyl}methylidene)-2-[1-(3-methoxyphenyl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]hydrazine (CID 91068408) is [4-[(4-fluorophenyl)methoxy]phenyl]methyl-[1-(3-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]diazene.

What is the SMILES notation for (1E)-1-({4-[(4-fluorophenyl)methoxy]phenyl}methylidene)-2-[1-(3-methoxyphenyl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]hydrazine?

The canonical SMILES for (1E)-1-({4-[(4-fluorophenyl)methoxy]phenyl}methylidene)-2-[1-(3-methoxyphenyl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]hydrazine is COC1=CC=CC(=C1)N2C3=NC=NC(=C3C=N2)N=NCC4=CC=C(C=C4)OCC5=CC=C(C=C5)F.

What is the InChIKey of (1E)-1-({4-[(4-fluorophenyl)methoxy]phenyl}methylidene)-2-[1-(3-methoxyphenyl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]hydrazine?

The InChIKey is SWZYLVJFOHGVEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21FN6O2/c1-34-23-4-2-3-21(13-23)33-26-24(15-31-33)25(28-17-29-26)32-30-14-18-7-11-22(12-8-18)35-16-19-5-9-20(27)10-6-19/h2-13,15,17H,14,16H2,1H3.

What are the key properties of (1E)-1-({4-[(4-fluorophenyl)methoxy]phenyl}methylidene)-2-[1-(3-methoxyphenyl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]hydrazine?

(1E)-1-({4-[(4-fluorophenyl)methoxy]phenyl}methylidene)-2-[1-(3-methoxyphenyl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]hydrazine has a molecular weight of 468.50 g/mol, XLogP of 5.40, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (1E)-1-({4-[(4-fluorophenyl)methoxy]phenyl}methylidene)-2-[1-(3-methoxyphenyl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]hydrazine is sourced from PubChem (CID 91068408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).