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

C24H23N5O3 — CID 136934827

IUPAC2-[3-(3-aminophenyl)-5-hydroxyphenyl]-4-[(2-ethoxyphenyl)diazenyl]-5-methyl-1H-pyrazol-3-one
SMILESCCOc1ccccc1/N=N/c1c(C)[nH]n(-c2cc(O)cc(-c3cccc(N)c3)c2)c1=O
InChIInChI=1S/C24H23N5O3/c1-3-32-22-10-5-4-9-21(22)26-27-23-15(2)28-29(24(23)31)19-12-17(13-20(30)14-19)16-7-6-8-18(25)11-16/h4-14,28,30H,3,25H2,1-2H3/b27-26+
InChIKeySVORRZYYVRHPSH-CYYJNZCTSA-N
MW429.48 g/mol
LogP5.24
Rot. Bonds6

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

2-[3-(3-aminophenyl)-5-hydroxyphenyl]-4-[(2-ethoxyphenyl)diazenyl]-5-methyl-1H-pyrazol-3-one (PubChem CID 136934827) has the molecular formula C24H23N5O3 and a molecular weight of 429.48 g/mol. Its IUPAC name is 2-[3-(3-aminophenyl)-5-hydroxyphenyl]-4-[(2-ethoxyphenyl)diazenyl]-5-methyl-1H-pyrazol-3-one.

Molecular Properties

Compound Name2-[3-(3-aminophenyl)-5-hydroxyphenyl]-4-[(2-ethoxyphenyl)diazenyl]-5-methyl-1H-pyrazol-3-one
PubChem CID136934827
Molecular FormulaC24H23N5O3
Molecular Weight429.48 g/mol
Exact Mass429.18
IUPAC Name2-[3-(3-aminophenyl)-5-hydroxyphenyl]-4-[(2-ethoxyphenyl)diazenyl]-5-methyl-1H-pyrazol-3-one
SMILESCCOc1ccccc1/N=N/c1c(C)[nH]n(-c2cc(O)cc(-c3cccc(N)c3)c2)c1=O
InChIInChI=1S/C24H23N5O3/c1-3-32-22-10-5-4-9-21(22)26-27-23-15(2)28-29(24(23)31)19-12-17(13-20(30)14-19)16-7-6-8-18(25)11-16/h4-14,28,30H,3,25H2,1-2H3/b27-26+
InChIKeySVORRZYYVRHPSH-CYYJNZCTSA-N
XLogP5.24
TPSA117.99 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.48
LogP ≤ 55.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(3-aminophenyl)-5-hydroxyphenyl]-4-[(2-ethoxyphenyl)diazenyl]-5-methyl-1H-pyrazol-3-one?
The IUPAC name of 2-[3-(3-aminophenyl)-5-hydroxyphenyl]-4-[(2-ethoxyphenyl)diazenyl]-5-methyl-1H-pyrazol-3-one (CID 136934827) is 2-[3-(3-aminophenyl)-5-hydroxyphenyl]-4-[(2-ethoxyphenyl)diazenyl]-5-methyl-1H-pyrazol-3-one.
What is the SMILES notation for 2-[3-(3-aminophenyl)-5-hydroxyphenyl]-4-[(2-ethoxyphenyl)diazenyl]-5-methyl-1H-pyrazol-3-one?
The canonical SMILES for 2-[3-(3-aminophenyl)-5-hydroxyphenyl]-4-[(2-ethoxyphenyl)diazenyl]-5-methyl-1H-pyrazol-3-one is CCOc1ccccc1/N=N/c1c(C)[nH]n(-c2cc(O)cc(-c3cccc(N)c3)c2)c1=O.
What is the InChIKey of 2-[3-(3-aminophenyl)-5-hydroxyphenyl]-4-[(2-ethoxyphenyl)diazenyl]-5-methyl-1H-pyrazol-3-one?
The InChIKey is SVORRZYYVRHPSH-CYYJNZCTSA-N. The full InChI is InChI=1S/C24H23N5O3/c1-3-32-22-10-5-4-9-21(22)26-27-23-15(2)28-29(24(23)31)19-12-17(13-20(30)14-19)16-7-6-8-18(25)11-16/h4-14,28,30H,3,25H2,1-2H3/b27-26+.
What are the key properties of 2-[3-(3-aminophenyl)-5-hydroxyphenyl]-4-[(2-ethoxyphenyl)diazenyl]-5-methyl-1H-pyrazol-3-one?
2-[3-(3-aminophenyl)-5-hydroxyphenyl]-4-[(2-ethoxyphenyl)diazenyl]-5-methyl-1H-pyrazol-3-one has a molecular weight of 429.48 g/mol, XLogP of 5.24, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3-aminophenyl)-5-hydroxyphenyl]-4-[(2-ethoxyphenyl)diazenyl]-5-methyl-1H-pyrazol-3-one is sourced from PubChem (CID 136934827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).