4-[[2-hydroxy-3-[(Z)-2-(4-methylphenyl)ethenyl]phenyl]diazenyl]-5-methyl-2-(4-oxohex-5-enyl)-1H-pyrazol-3-one

C25H26N4O3 — CID 136595960

About 4-[[2-hydroxy-3-[(Z)-2-(4-methylphenyl)ethenyl]phenyl]diazenyl]-5-methyl-2-(4-oxohex-5-enyl)-1H-pyrazol-3-one

4-[[2-hydroxy-3-[(Z)-2-(4-methylphenyl)ethenyl]phenyl]diazenyl]-5-methyl-2-(4-oxohex-5-enyl)-1H-pyrazol-3-one (PubChem CID 136595960) has the molecular formula C25H26N4O3 and a molecular weight of 430.51 g/mol. Its IUPAC name is 4-[[2-hydroxy-3-[(Z)-2-(4-methylphenyl)ethenyl]phenyl]diazenyl]-5-methyl-2-(4-oxohex-5-enyl)-1H-pyrazol-3-one.

Molecular Properties

• Compound Name: 4-[[2-hydroxy-3-[(Z)-2-(4-methylphenyl)ethenyl]phenyl]diazenyl]-5-methyl-2-(4-oxohex-5-enyl)-1H-pyrazol-3-one
• PubChem CID: 136595960
• Molecular Formula: C25H26N4O3
• Molecular Weight: 430.51 g/mol
• Exact Mass: 430.20
• IUPAC Name: 4-[[2-hydroxy-3-[(Z)-2-(4-methylphenyl)ethenyl]phenyl]diazenyl]-5-methyl-2-(4-oxohex-5-enyl)-1H-pyrazol-3-one
• SMILES: C=CC(=O)CCCn1[nH]c(C)c(/N=N/c2cccc(/C=C\c3ccc(C)cc3)c2O)c1=O
• InChI: InChI=1S/C25H26N4O3/c1-4-21(30)8-6-16-29-25(32)23(18(3)28-29)27-26-22-9-5-7-20(24(22)31)15-14-19-12-10-17(2)11-13-19/h4-5,7,9-15,28,31H,1,6,8,16H2,2-3H3/b15-14-,27-26+
• InChIKey: OKCDSGPOESTIGU-CSDUYZRWSA-N
• XLogP: 5.62
• TPSA: 99.81 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	430.51
LogP ≤ 5	5.62
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[[2-hydroxy-3-[(Z)-2-(4-methylphenyl)ethenyl]phenyl]diazenyl]-5-methyl-2-(4-oxohex-5-enyl)-1H-pyrazol-3-one?

The IUPAC name of 4-[[2-hydroxy-3-[(Z)-2-(4-methylphenyl)ethenyl]phenyl]diazenyl]-5-methyl-2-(4-oxohex-5-enyl)-1H-pyrazol-3-one (CID 136595960) is 4-[[2-hydroxy-3-[(Z)-2-(4-methylphenyl)ethenyl]phenyl]diazenyl]-5-methyl-2-(4-oxohex-5-enyl)-1H-pyrazol-3-one.

What is the SMILES notation for 4-[[2-hydroxy-3-[(Z)-2-(4-methylphenyl)ethenyl]phenyl]diazenyl]-5-methyl-2-(4-oxohex-5-enyl)-1H-pyrazol-3-one?

The canonical SMILES for 4-[[2-hydroxy-3-[(Z)-2-(4-methylphenyl)ethenyl]phenyl]diazenyl]-5-methyl-2-(4-oxohex-5-enyl)-1H-pyrazol-3-one is C=CC(=O)CCCn1[nH]c(C)c(/N=N/c2cccc(/C=C\c3ccc(C)cc3)c2O)c1=O.

What is the InChIKey of 4-[[2-hydroxy-3-[(Z)-2-(4-methylphenyl)ethenyl]phenyl]diazenyl]-5-methyl-2-(4-oxohex-5-enyl)-1H-pyrazol-3-one?

The InChIKey is OKCDSGPOESTIGU-CSDUYZRWSA-N. The full InChI is InChI=1S/C25H26N4O3/c1-4-21(30)8-6-16-29-25(32)23(18(3)28-29)27-26-22-9-5-7-20(24(22)31)15-14-19-12-10-17(2)11-13-19/h4-5,7,9-15,28,31H,1,6,8,16H2,2-3H3/b15-14-,27-26+.

What are the key properties of 4-[[2-hydroxy-3-[(Z)-2-(4-methylphenyl)ethenyl]phenyl]diazenyl]-5-methyl-2-(4-oxohex-5-enyl)-1H-pyrazol-3-one?

4-[[2-hydroxy-3-[(Z)-2-(4-methylphenyl)ethenyl]phenyl]diazenyl]-5-methyl-2-(4-oxohex-5-enyl)-1H-pyrazol-3-one has a molecular weight of 430.51 g/mol, XLogP of 5.62, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[2-hydroxy-3-[(Z)-2-(4-methylphenyl)ethenyl]phenyl]diazenyl]-5-methyl-2-(4-oxohex-5-enyl)-1H-pyrazol-3-one is sourced from PubChem (CID 136595960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).