4-[(2-ethoxyphenyl)diazenyl]-2-[3-hydroxy-5-(4-propan-2-ylphenyl)phenyl]-5-methyl-1H-pyrazol-3-one

C27H28N4O3 — CID 136934828

About 4-[(2-ethoxyphenyl)diazenyl]-2-[3-hydroxy-5-(4-propan-2-ylphenyl)phenyl]-5-methyl-1H-pyrazol-3-one

4-[(2-ethoxyphenyl)diazenyl]-2-[3-hydroxy-5-(4-propan-2-ylphenyl)phenyl]-5-methyl-1H-pyrazol-3-one (PubChem CID 136934828) has the molecular formula C27H28N4O3 and a molecular weight of 456.55 g/mol. Its IUPAC name is 4-[(2-ethoxyphenyl)diazenyl]-2-[3-hydroxy-5-(4-propan-2-ylphenyl)phenyl]-5-methyl-1H-pyrazol-3-one.

Molecular Properties

• Compound Name: 4-[(2-ethoxyphenyl)diazenyl]-2-[3-hydroxy-5-(4-propan-2-ylphenyl)phenyl]-5-methyl-1H-pyrazol-3-one
• PubChem CID: 136934828
• Molecular Formula: C27H28N4O3
• Molecular Weight: 456.55 g/mol
• Exact Mass: 456.22
• IUPAC Name: 4-[(2-ethoxyphenyl)diazenyl]-2-[3-hydroxy-5-(4-propan-2-ylphenyl)phenyl]-5-methyl-1H-pyrazol-3-one
• SMILES: CCOc1ccccc1/N=N/c1c(C)[nH]n(-c2cc(O)cc(-c3ccc(C(C)C)cc3)c2)c1=O
• InChI: InChI=1S/C27H28N4O3/c1-5-34-25-9-7-6-8-24(25)28-29-26-18(4)30-31(27(26)33)22-14-21(15-23(32)16-22)20-12-10-19(11-13-20)17(2)3/h6-17,30,32H,5H2,1-4H3/b29-28+
• InChIKey: RTOSEDHINQPOJJ-ZQHSETAFSA-N
• XLogP: 6.78
• TPSA: 91.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	456.55
LogP ≤ 5	6.78
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'}

Frequently Asked Questions

What is the IUPAC name of 4-[(2-ethoxyphenyl)diazenyl]-2-[3-hydroxy-5-(4-propan-2-ylphenyl)phenyl]-5-methyl-1H-pyrazol-3-one?

The IUPAC name of 4-[(2-ethoxyphenyl)diazenyl]-2-[3-hydroxy-5-(4-propan-2-ylphenyl)phenyl]-5-methyl-1H-pyrazol-3-one (CID 136934828) is 4-[(2-ethoxyphenyl)diazenyl]-2-[3-hydroxy-5-(4-propan-2-ylphenyl)phenyl]-5-methyl-1H-pyrazol-3-one.

What is the SMILES notation for 4-[(2-ethoxyphenyl)diazenyl]-2-[3-hydroxy-5-(4-propan-2-ylphenyl)phenyl]-5-methyl-1H-pyrazol-3-one?

The canonical SMILES for 4-[(2-ethoxyphenyl)diazenyl]-2-[3-hydroxy-5-(4-propan-2-ylphenyl)phenyl]-5-methyl-1H-pyrazol-3-one is CCOc1ccccc1/N=N/c1c(C)[nH]n(-c2cc(O)cc(-c3ccc(C(C)C)cc3)c2)c1=O.

What is the InChIKey of 4-[(2-ethoxyphenyl)diazenyl]-2-[3-hydroxy-5-(4-propan-2-ylphenyl)phenyl]-5-methyl-1H-pyrazol-3-one?

The InChIKey is RTOSEDHINQPOJJ-ZQHSETAFSA-N. The full InChI is InChI=1S/C27H28N4O3/c1-5-34-25-9-7-6-8-24(25)28-29-26-18(4)30-31(27(26)33)22-14-21(15-23(32)16-22)20-12-10-19(11-13-20)17(2)3/h6-17,30,32H,5H2,1-4H3/b29-28+.

What are the key properties of 4-[(2-ethoxyphenyl)diazenyl]-2-[3-hydroxy-5-(4-propan-2-ylphenyl)phenyl]-5-methyl-1H-pyrazol-3-one?

4-[(2-ethoxyphenyl)diazenyl]-2-[3-hydroxy-5-(4-propan-2-ylphenyl)phenyl]-5-methyl-1H-pyrazol-3-one has a molecular weight of 456.55 g/mol, XLogP of 6.78, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(2-ethoxyphenyl)diazenyl]-2-[3-hydroxy-5-(4-propan-2-ylphenyl)phenyl]-5-methyl-1H-pyrazol-3-one is sourced from PubChem (CID 136934828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).