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

C24H22N4O3 — CID 136934824

IUPAC4-[(2-ethoxyphenyl)diazenyl]-2-(3-hydroxy-5-phenylphenyl)-5-methyl-1H-pyrazol-3-one
SMILESCCOc1ccccc1/N=N/c1c(C)[nH]n(-c2cc(O)cc(-c3ccccc3)c2)c1=O
InChIInChI=1S/C24H22N4O3/c1-3-31-22-12-8-7-11-21(22)25-26-23-16(2)27-28(24(23)30)19-13-18(14-20(29)15-19)17-9-5-4-6-10-17/h4-15,27,29H,3H2,1-2H3/b26-25+
InChIKeyQFBIEEXJRLIECQ-OCEACIFDSA-N
MW414.47 g/mol
LogP5.66
Rot. Bonds6

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

4-[(2-ethoxyphenyl)diazenyl]-2-(3-hydroxy-5-phenylphenyl)-5-methyl-1H-pyrazol-3-one (PubChem CID 136934824) has the molecular formula C24H22N4O3 and a molecular weight of 414.47 g/mol. Its IUPAC name is 4-[(2-ethoxyphenyl)diazenyl]-2-(3-hydroxy-5-phenylphenyl)-5-methyl-1H-pyrazol-3-one.

Molecular Properties

Compound Name4-[(2-ethoxyphenyl)diazenyl]-2-(3-hydroxy-5-phenylphenyl)-5-methyl-1H-pyrazol-3-one
PubChem CID136934824
Molecular FormulaC24H22N4O3
Molecular Weight414.47 g/mol
Exact Mass414.17
IUPAC Name4-[(2-ethoxyphenyl)diazenyl]-2-(3-hydroxy-5-phenylphenyl)-5-methyl-1H-pyrazol-3-one
SMILESCCOc1ccccc1/N=N/c1c(C)[nH]n(-c2cc(O)cc(-c3ccccc3)c2)c1=O
InChIInChI=1S/C24H22N4O3/c1-3-31-22-12-8-7-11-21(22)25-26-23-16(2)27-28(24(23)30)19-13-18(14-20(29)15-19)17-9-5-4-6-10-17/h4-15,27,29H,3H2,1-2H3/b26-25+
InChIKeyQFBIEEXJRLIECQ-OCEACIFDSA-N
XLogP5.66
TPSA91.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.47
LogP ≤ 55.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(2-ethoxyphenyl)diazenyl]-2-(3-hydroxy-5-phenylphenyl)-5-methyl-1H-pyrazol-3-one?
The IUPAC name of 4-[(2-ethoxyphenyl)diazenyl]-2-(3-hydroxy-5-phenylphenyl)-5-methyl-1H-pyrazol-3-one (CID 136934824) is 4-[(2-ethoxyphenyl)diazenyl]-2-(3-hydroxy-5-phenylphenyl)-5-methyl-1H-pyrazol-3-one.
What is the SMILES notation for 4-[(2-ethoxyphenyl)diazenyl]-2-(3-hydroxy-5-phenylphenyl)-5-methyl-1H-pyrazol-3-one?
The canonical SMILES for 4-[(2-ethoxyphenyl)diazenyl]-2-(3-hydroxy-5-phenylphenyl)-5-methyl-1H-pyrazol-3-one is CCOc1ccccc1/N=N/c1c(C)[nH]n(-c2cc(O)cc(-c3ccccc3)c2)c1=O.
What is the InChIKey of 4-[(2-ethoxyphenyl)diazenyl]-2-(3-hydroxy-5-phenylphenyl)-5-methyl-1H-pyrazol-3-one?
The InChIKey is QFBIEEXJRLIECQ-OCEACIFDSA-N. The full InChI is InChI=1S/C24H22N4O3/c1-3-31-22-12-8-7-11-21(22)25-26-23-16(2)27-28(24(23)30)19-13-18(14-20(29)15-19)17-9-5-4-6-10-17/h4-15,27,29H,3H2,1-2H3/b26-25+.
What are the key properties of 4-[(2-ethoxyphenyl)diazenyl]-2-(3-hydroxy-5-phenylphenyl)-5-methyl-1H-pyrazol-3-one?
4-[(2-ethoxyphenyl)diazenyl]-2-(3-hydroxy-5-phenylphenyl)-5-methyl-1H-pyrazol-3-one has a molecular weight of 414.47 g/mol, XLogP of 5.66, 6 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-phenylphenyl)-5-methyl-1H-pyrazol-3-one is sourced from PubChem (CID 136934824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).