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

C22H20N4O3S — CID 136934826

IUPAC4-[(2-ethoxyphenyl)diazenyl]-2-(3-hydroxy-5-thiophen-2-ylphenyl)-5-methyl-1H-pyrazol-3-one
SMILESCCOc1ccccc1/N=N/c1c(C)[nH]n(-c2cc(O)cc(-c3cccs3)c2)c1=O
InChIInChI=1S/C22H20N4O3S/c1-3-29-19-8-5-4-7-18(19)23-24-21-14(2)25-26(22(21)28)16-11-15(12-17(27)13-16)20-9-6-10-30-20/h4-13,25,27H,3H2,1-2H3/b24-23+
InChIKeyQFNALZIWUPPDGS-WCWDXBQESA-N
MW420.49 g/mol
LogP5.72
Rot. Bonds6

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

4-[(2-ethoxyphenyl)diazenyl]-2-(3-hydroxy-5-thiophen-2-ylphenyl)-5-methyl-1H-pyrazol-3-one (PubChem CID 136934826) has the molecular formula C22H20N4O3S and a molecular weight of 420.49 g/mol. Its IUPAC name is 4-[(2-ethoxyphenyl)diazenyl]-2-(3-hydroxy-5-thiophen-2-ylphenyl)-5-methyl-1H-pyrazol-3-one.

Molecular Properties

Compound Name4-[(2-ethoxyphenyl)diazenyl]-2-(3-hydroxy-5-thiophen-2-ylphenyl)-5-methyl-1H-pyrazol-3-one
PubChem CID136934826
Molecular FormulaC22H20N4O3S
Molecular Weight420.49 g/mol
Exact Mass420.13
IUPAC Name4-[(2-ethoxyphenyl)diazenyl]-2-(3-hydroxy-5-thiophen-2-ylphenyl)-5-methyl-1H-pyrazol-3-one
SMILESCCOc1ccccc1/N=N/c1c(C)[nH]n(-c2cc(O)cc(-c3cccs3)c2)c1=O
InChIInChI=1S/C22H20N4O3S/c1-3-29-19-8-5-4-7-18(19)23-24-21-14(2)25-26(22(21)28)16-11-15(12-17(27)13-16)20-9-6-10-30-20/h4-13,25,27H,3H2,1-2H3/b24-23+
InChIKeyQFNALZIWUPPDGS-WCWDXBQESA-N
XLogP5.72
TPSA91.97 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.49
LogP ≤ 55.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-thiophen-2-ylphenyl)-5-methyl-1H-pyrazol-3-one?
The IUPAC name of 4-[(2-ethoxyphenyl)diazenyl]-2-(3-hydroxy-5-thiophen-2-ylphenyl)-5-methyl-1H-pyrazol-3-one (CID 136934826) is 4-[(2-ethoxyphenyl)diazenyl]-2-(3-hydroxy-5-thiophen-2-ylphenyl)-5-methyl-1H-pyrazol-3-one.
What is the SMILES notation for 4-[(2-ethoxyphenyl)diazenyl]-2-(3-hydroxy-5-thiophen-2-ylphenyl)-5-methyl-1H-pyrazol-3-one?
The canonical SMILES for 4-[(2-ethoxyphenyl)diazenyl]-2-(3-hydroxy-5-thiophen-2-ylphenyl)-5-methyl-1H-pyrazol-3-one is CCOc1ccccc1/N=N/c1c(C)[nH]n(-c2cc(O)cc(-c3cccs3)c2)c1=O.
What is the InChIKey of 4-[(2-ethoxyphenyl)diazenyl]-2-(3-hydroxy-5-thiophen-2-ylphenyl)-5-methyl-1H-pyrazol-3-one?
The InChIKey is QFNALZIWUPPDGS-WCWDXBQESA-N. The full InChI is InChI=1S/C22H20N4O3S/c1-3-29-19-8-5-4-7-18(19)23-24-21-14(2)25-26(22(21)28)16-11-15(12-17(27)13-16)20-9-6-10-30-20/h4-13,25,27H,3H2,1-2H3/b24-23+.
What are the key properties of 4-[(2-ethoxyphenyl)diazenyl]-2-(3-hydroxy-5-thiophen-2-ylphenyl)-5-methyl-1H-pyrazol-3-one?
4-[(2-ethoxyphenyl)diazenyl]-2-(3-hydroxy-5-thiophen-2-ylphenyl)-5-methyl-1H-pyrazol-3-one has a molecular weight of 420.49 g/mol, XLogP of 5.72, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-ethoxyphenyl)diazenyl]-2-(3-hydroxy-5-thiophen-2-ylphenyl)-5-methyl-1H-pyrazol-3-one is sourced from PubChem (CID 136934826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).