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

C25H22N4O4 — CID 135401891

IUPAC4-[4-[[2-(3,4-dimethylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]diazenyl]-3-hydroxyphenyl]benzoic acid
SMILESCc1ccc(-n2[nH]c(C)c(/N=N/c3ccc(-c4ccc(C(=O)O)cc4)cc3O)c2=O)cc1C
InChIInChI=1S/C25H22N4O4/c1-14-4-10-20(12-15(14)2)29-24(31)23(16(3)28-29)27-26-21-11-9-19(13-22(21)30)17-5-7-18(8-6-17)25(32)33/h4-13,28,30H,1-3H3,(H,32,33)/b27-26+
InChIKeyYMJZNKOFPYUOTF-CYYJNZCTSA-N
MW442.48 g/mol
LogP5.58
Rot. Bonds5

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

4-[4-[[2-(3,4-dimethylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]diazenyl]-3-hydroxyphenyl]benzoic acid (PubChem CID 135401891) has the molecular formula C25H22N4O4 and a molecular weight of 442.48 g/mol. Its IUPAC name is 4-[4-[[2-(3,4-dimethylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]diazenyl]-3-hydroxyphenyl]benzoic acid.

Molecular Properties

Compound Name4-[4-[[2-(3,4-dimethylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]diazenyl]-3-hydroxyphenyl]benzoic acid
PubChem CID135401891
Molecular FormulaC25H22N4O4
Molecular Weight442.48 g/mol
Exact Mass442.16
IUPAC Name4-[4-[[2-(3,4-dimethylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]diazenyl]-3-hydroxyphenyl]benzoic acid
SMILESCc1ccc(-n2[nH]c(C)c(/N=N/c3ccc(-c4ccc(C(=O)O)cc4)cc3O)c2=O)cc1C
InChIInChI=1S/C25H22N4O4/c1-14-4-10-20(12-15(14)2)29-24(31)23(16(3)28-29)27-26-21-11-9-19(13-22(21)30)17-5-7-18(8-6-17)25(32)33/h4-13,28,30H,1-3H3,(H,32,33)/b27-26+
InChIKeyYMJZNKOFPYUOTF-CYYJNZCTSA-N
XLogP5.58
TPSA120.04 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.48
LogP ≤ 55.58
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'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[2-(3,4-dimethylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]diazenyl]-3-hydroxyphenyl]benzoic acid?
The IUPAC name of 4-[4-[[2-(3,4-dimethylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]diazenyl]-3-hydroxyphenyl]benzoic acid (CID 135401891) is 4-[4-[[2-(3,4-dimethylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]diazenyl]-3-hydroxyphenyl]benzoic acid.
What is the SMILES notation for 4-[4-[[2-(3,4-dimethylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]diazenyl]-3-hydroxyphenyl]benzoic acid?
The canonical SMILES for 4-[4-[[2-(3,4-dimethylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]diazenyl]-3-hydroxyphenyl]benzoic acid is Cc1ccc(-n2[nH]c(C)c(/N=N/c3ccc(-c4ccc(C(=O)O)cc4)cc3O)c2=O)cc1C.
What is the InChIKey of 4-[4-[[2-(3,4-dimethylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]diazenyl]-3-hydroxyphenyl]benzoic acid?
The InChIKey is YMJZNKOFPYUOTF-CYYJNZCTSA-N. The full InChI is InChI=1S/C25H22N4O4/c1-14-4-10-20(12-15(14)2)29-24(31)23(16(3)28-29)27-26-21-11-9-19(13-22(21)30)17-5-7-18(8-6-17)25(32)33/h4-13,28,30H,1-3H3,(H,32,33)/b27-26+.
What are the key properties of 4-[4-[[2-(3,4-dimethylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]diazenyl]-3-hydroxyphenyl]benzoic acid?
4-[4-[[2-(3,4-dimethylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]diazenyl]-3-hydroxyphenyl]benzoic acid has a molecular weight of 442.48 g/mol, XLogP of 5.58, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[2-(3,4-dimethylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]diazenyl]-3-hydroxyphenyl]benzoic acid is sourced from PubChem (CID 135401891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).