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

C23H21N5O3 — CID 136934825

IUPAC4-[(2-ethoxyphenyl)diazenyl]-2-(3-hydroxy-5-pyridin-4-ylphenyl)-5-methyl-1H-pyrazol-3-one
SMILESCCOc1ccccc1/N=N/c1c(C)[nH]n(-c2cc(O)cc(-c3ccncc3)c2)c1=O
InChIInChI=1S/C23H21N5O3/c1-3-31-21-7-5-4-6-20(21)25-26-22-15(2)27-28(23(22)30)18-12-17(13-19(29)14-18)16-8-10-24-11-9-16/h4-14,27,29H,3H2,1-2H3/b26-25+
InChIKeyDWTYQXGHQZPRMM-OCEACIFDSA-N
MW415.45 g/mol
LogP5.06
Rot. Bonds6

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

4-[(2-ethoxyphenyl)diazenyl]-2-(3-hydroxy-5-pyridin-4-ylphenyl)-5-methyl-1H-pyrazol-3-one (PubChem CID 136934825) has the molecular formula C23H21N5O3 and a molecular weight of 415.45 g/mol. Its IUPAC name is 4-[(2-ethoxyphenyl)diazenyl]-2-(3-hydroxy-5-pyridin-4-ylphenyl)-5-methyl-1H-pyrazol-3-one.

Molecular Properties

Compound Name4-[(2-ethoxyphenyl)diazenyl]-2-(3-hydroxy-5-pyridin-4-ylphenyl)-5-methyl-1H-pyrazol-3-one
PubChem CID136934825
Molecular FormulaC23H21N5O3
Molecular Weight415.45 g/mol
Exact Mass415.16
IUPAC Name4-[(2-ethoxyphenyl)diazenyl]-2-(3-hydroxy-5-pyridin-4-ylphenyl)-5-methyl-1H-pyrazol-3-one
SMILESCCOc1ccccc1/N=N/c1c(C)[nH]n(-c2cc(O)cc(-c3ccncc3)c2)c1=O
InChIInChI=1S/C23H21N5O3/c1-3-31-21-7-5-4-6-20(21)25-26-22-15(2)27-28(23(22)30)18-12-17(13-19(29)14-18)16-8-10-24-11-9-16/h4-14,27,29H,3H2,1-2H3/b26-25+
InChIKeyDWTYQXGHQZPRMM-OCEACIFDSA-N
XLogP5.06
TPSA104.86 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.45
LogP ≤ 55.06
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-pyridin-4-ylphenyl)-5-methyl-1H-pyrazol-3-one?
The IUPAC name of 4-[(2-ethoxyphenyl)diazenyl]-2-(3-hydroxy-5-pyridin-4-ylphenyl)-5-methyl-1H-pyrazol-3-one (CID 136934825) is 4-[(2-ethoxyphenyl)diazenyl]-2-(3-hydroxy-5-pyridin-4-ylphenyl)-5-methyl-1H-pyrazol-3-one.
What is the SMILES notation for 4-[(2-ethoxyphenyl)diazenyl]-2-(3-hydroxy-5-pyridin-4-ylphenyl)-5-methyl-1H-pyrazol-3-one?
The canonical SMILES for 4-[(2-ethoxyphenyl)diazenyl]-2-(3-hydroxy-5-pyridin-4-ylphenyl)-5-methyl-1H-pyrazol-3-one is CCOc1ccccc1/N=N/c1c(C)[nH]n(-c2cc(O)cc(-c3ccncc3)c2)c1=O.
What is the InChIKey of 4-[(2-ethoxyphenyl)diazenyl]-2-(3-hydroxy-5-pyridin-4-ylphenyl)-5-methyl-1H-pyrazol-3-one?
The InChIKey is DWTYQXGHQZPRMM-OCEACIFDSA-N. The full InChI is InChI=1S/C23H21N5O3/c1-3-31-21-7-5-4-6-20(21)25-26-22-15(2)27-28(23(22)30)18-12-17(13-19(29)14-18)16-8-10-24-11-9-16/h4-14,27,29H,3H2,1-2H3/b26-25+.
What are the key properties of 4-[(2-ethoxyphenyl)diazenyl]-2-(3-hydroxy-5-pyridin-4-ylphenyl)-5-methyl-1H-pyrazol-3-one?
4-[(2-ethoxyphenyl)diazenyl]-2-(3-hydroxy-5-pyridin-4-ylphenyl)-5-methyl-1H-pyrazol-3-one has a molecular weight of 415.45 g/mol, XLogP of 5.06, 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-pyridin-4-ylphenyl)-5-methyl-1H-pyrazol-3-one is sourced from PubChem (CID 136934825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).