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

C25H28N4O4 — CID 135550736

IUPAC3-[3-[[2-(3,4-dimethylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]diazenyl]-2-hydroxyphenyl]cyclohexane-1-carboxylic acid
SMILESCc1ccc(-n2[nH]c(C)c(/N=N/c3cccc(C4CCCC(C(=O)O)C4)c3O)c2=O)cc1C
InChIInChI=1S/C25H28N4O4/c1-14-10-11-19(12-15(14)2)29-24(31)22(16(3)28-29)27-26-21-9-5-8-20(23(21)30)17-6-4-7-18(13-17)25(32)33/h5,8-12,17-18,28,30H,4,6-7,13H2,1-3H3,(H,32,33)/b27-26+
InChIKeyOKCIZUITNIVQCZ-CYYJNZCTSA-N
MW448.52 g/mol
LogP5.57
Rot. Bonds5

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

3-[3-[[2-(3,4-dimethylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]diazenyl]-2-hydroxyphenyl]cyclohexane-1-carboxylic acid (PubChem CID 135550736) has the molecular formula C25H28N4O4 and a molecular weight of 448.52 g/mol. Its IUPAC name is 3-[3-[[2-(3,4-dimethylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]diazenyl]-2-hydroxyphenyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name3-[3-[[2-(3,4-dimethylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]diazenyl]-2-hydroxyphenyl]cyclohexane-1-carboxylic acid
PubChem CID135550736
Molecular FormulaC25H28N4O4
Molecular Weight448.52 g/mol
Exact Mass448.21
IUPAC Name3-[3-[[2-(3,4-dimethylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]diazenyl]-2-hydroxyphenyl]cyclohexane-1-carboxylic acid
SMILESCc1ccc(-n2[nH]c(C)c(/N=N/c3cccc(C4CCCC(C(=O)O)C4)c3O)c2=O)cc1C
InChIInChI=1S/C25H28N4O4/c1-14-10-11-19(12-15(14)2)29-24(31)22(16(3)28-29)27-26-21-9-5-8-20(23(21)30)17-6-4-7-18(13-17)25(32)33/h5,8-12,17-18,28,30H,4,6-7,13H2,1-3H3,(H,32,33)/b27-26+
InChIKeyOKCIZUITNIVQCZ-CYYJNZCTSA-N
XLogP5.57
TPSA120.04 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.52
LogP ≤ 55.57
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)-5-methyl-3-oxo-1H-pyrazol-4-yl]diazenyl]-2-hydroxyphenyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 3-[3-[[2-(3,4-dimethylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]diazenyl]-2-hydroxyphenyl]cyclohexane-1-carboxylic acid (CID 135550736) is 3-[3-[[2-(3,4-dimethylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]diazenyl]-2-hydroxyphenyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 3-[3-[[2-(3,4-dimethylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]diazenyl]-2-hydroxyphenyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 3-[3-[[2-(3,4-dimethylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]diazenyl]-2-hydroxyphenyl]cyclohexane-1-carboxylic acid is Cc1ccc(-n2[nH]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)-5-methyl-3-oxo-1H-pyrazol-4-yl]diazenyl]-2-hydroxyphenyl]cyclohexane-1-carboxylic acid?
The InChIKey is OKCIZUITNIVQCZ-CYYJNZCTSA-N. The full InChI is InChI=1S/C25H28N4O4/c1-14-10-11-19(12-15(14)2)29-24(31)22(16(3)28-29)27-26-21-9-5-8-20(23(21)30)17-6-4-7-18(13-17)25(32)33/h5,8-12,17-18,28,30H,4,6-7,13H2,1-3H3,(H,32,33)/b27-26+.
What are the key properties of 3-[3-[[2-(3,4-dimethylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]diazenyl]-2-hydroxyphenyl]cyclohexane-1-carboxylic acid?
3-[3-[[2-(3,4-dimethylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]diazenyl]-2-hydroxyphenyl]cyclohexane-1-carboxylic acid has a molecular weight of 448.52 g/mol, XLogP of 5.57, 5 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)-5-methyl-3-oxo-1H-pyrazol-4-yl]diazenyl]-2-hydroxyphenyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 135550736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).