3-[3-[[2-(3,4-dimethylphenyl)-3-oxo-5-propan-2-yl-1H-pyrazol-4-yl]diazenyl]-2-hydroxyphenyl]benzoic acid

C27H26N4O4 — CID 135703391

IUPAC3-[3-[[2-(3,4-dimethylphenyl)-3-oxo-5-propan-2-yl-1H-pyrazol-4-yl]diazenyl]-2-hydroxyphenyl]benzoic acid
SMILESCc1ccc(-n2[nH]c(C(C)C)c(/N=N/c3cccc(-c4cccc(C(=O)O)c4)c3O)c2=O)cc1C
InChIInChI=1S/C27H26N4O4/c1-15(2)23-24(26(33)31(30-23)20-12-11-16(3)17(4)13-20)29-28-22-10-6-9-21(25(22)32)18-7-5-8-19(14-18)27(34)35/h5-15,30,32H,1-4H3,(H,34,35)/b29-28+
InChIKeyDBIJIPQKXRGTOI-ZQHSETAFSA-N
MW470.53 g/mol
LogP6.39
Rot. Bonds6

About 3-[3-[[2-(3,4-dimethylphenyl)-3-oxo-5-propan-2-yl-1H-pyrazol-4-yl]diazenyl]-2-hydroxyphenyl]benzoic acid

3-[3-[[2-(3,4-dimethylphenyl)-3-oxo-5-propan-2-yl-1H-pyrazol-4-yl]diazenyl]-2-hydroxyphenyl]benzoic acid (PubChem CID 135703391) has the molecular formula C27H26N4O4 and a molecular weight of 470.53 g/mol. Its IUPAC name is 3-[3-[[2-(3,4-dimethylphenyl)-3-oxo-5-propan-2-yl-1H-pyrazol-4-yl]diazenyl]-2-hydroxyphenyl]benzoic acid.

Molecular Properties

Compound Name3-[3-[[2-(3,4-dimethylphenyl)-3-oxo-5-propan-2-yl-1H-pyrazol-4-yl]diazenyl]-2-hydroxyphenyl]benzoic acid
PubChem CID135703391
Molecular FormulaC27H26N4O4
Molecular Weight470.53 g/mol
Exact Mass470.20
IUPAC Name3-[3-[[2-(3,4-dimethylphenyl)-3-oxo-5-propan-2-yl-1H-pyrazol-4-yl]diazenyl]-2-hydroxyphenyl]benzoic acid
SMILESCc1ccc(-n2[nH]c(C(C)C)c(/N=N/c3cccc(-c4cccc(C(=O)O)c4)c3O)c2=O)cc1C
InChIInChI=1S/C27H26N4O4/c1-15(2)23-24(26(33)31(30-23)20-12-11-16(3)17(4)13-20)29-28-22-10-6-9-21(25(22)32)18-7-5-8-19(14-18)27(34)35/h5-15,30,32H,1-4H3,(H,34,35)/b29-28+
InChIKeyDBIJIPQKXRGTOI-ZQHSETAFSA-N
XLogP6.39
TPSA120.04 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.53
LogP ≤ 56.39
H-Bond Donors ≤ 53
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 3-[3-[[2-(3,4-dimethylphenyl)-3-oxo-5-propan-2-yl-1H-pyrazol-4-yl]diazenyl]-2-hydroxyphenyl]benzoic acid?
The IUPAC name of 3-[3-[[2-(3,4-dimethylphenyl)-3-oxo-5-propan-2-yl-1H-pyrazol-4-yl]diazenyl]-2-hydroxyphenyl]benzoic acid (CID 135703391) is 3-[3-[[2-(3,4-dimethylphenyl)-3-oxo-5-propan-2-yl-1H-pyrazol-4-yl]diazenyl]-2-hydroxyphenyl]benzoic acid.
What is the SMILES notation for 3-[3-[[2-(3,4-dimethylphenyl)-3-oxo-5-propan-2-yl-1H-pyrazol-4-yl]diazenyl]-2-hydroxyphenyl]benzoic acid?
The canonical SMILES for 3-[3-[[2-(3,4-dimethylphenyl)-3-oxo-5-propan-2-yl-1H-pyrazol-4-yl]diazenyl]-2-hydroxyphenyl]benzoic acid is Cc1ccc(-n2[nH]c(C(C)C)c(/N=N/c3cccc(-c4cccc(C(=O)O)c4)c3O)c2=O)cc1C.
What is the InChIKey of 3-[3-[[2-(3,4-dimethylphenyl)-3-oxo-5-propan-2-yl-1H-pyrazol-4-yl]diazenyl]-2-hydroxyphenyl]benzoic acid?
The InChIKey is DBIJIPQKXRGTOI-ZQHSETAFSA-N. The full InChI is InChI=1S/C27H26N4O4/c1-15(2)23-24(26(33)31(30-23)20-12-11-16(3)17(4)13-20)29-28-22-10-6-9-21(25(22)32)18-7-5-8-19(14-18)27(34)35/h5-15,30,32H,1-4H3,(H,34,35)/b29-28+.
What are the key properties of 3-[3-[[2-(3,4-dimethylphenyl)-3-oxo-5-propan-2-yl-1H-pyrazol-4-yl]diazenyl]-2-hydroxyphenyl]benzoic acid?
3-[3-[[2-(3,4-dimethylphenyl)-3-oxo-5-propan-2-yl-1H-pyrazol-4-yl]diazenyl]-2-hydroxyphenyl]benzoic acid has a molecular weight of 470.53 g/mol, XLogP of 6.39, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[[2-(3,4-dimethylphenyl)-3-oxo-5-propan-2-yl-1H-pyrazol-4-yl]diazenyl]-2-hydroxyphenyl]benzoic acid is sourced from PubChem (CID 135703391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).