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

C23H20N4O4 — CID 135487637

IUPAC4-[[2-(3,4-dimethylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]diazenyl]-3-hydroxynaphthalene-1-carboxylic acid
SMILESCc1ccc(-n2[nH]c(C)c(/N=N/c3c(O)cc(C(=O)O)c4ccccc34)c2=O)cc1C
InChIInChI=1S/C23H20N4O4/c1-12-8-9-15(10-13(12)2)27-22(29)20(14(3)26-27)24-25-21-17-7-5-4-6-16(17)18(23(30)31)11-19(21)28/h4-11,26,28H,1-3H3,(H,30,31)/b25-24+
InChIKeyLURWIRZFUJZCBM-OCOZRVBESA-N
MW416.44 g/mol
LogP5.06
Rot. Bonds4

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

4-[[2-(3,4-dimethylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]diazenyl]-3-hydroxynaphthalene-1-carboxylic acid (PubChem CID 135487637) has the molecular formula C23H20N4O4 and a molecular weight of 416.44 g/mol. Its IUPAC name is 4-[[2-(3,4-dimethylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]diazenyl]-3-hydroxynaphthalene-1-carboxylic acid.

Molecular Properties

Compound Name4-[[2-(3,4-dimethylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]diazenyl]-3-hydroxynaphthalene-1-carboxylic acid
PubChem CID135487637
Molecular FormulaC23H20N4O4
Molecular Weight416.44 g/mol
Exact Mass416.15
IUPAC Name4-[[2-(3,4-dimethylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]diazenyl]-3-hydroxynaphthalene-1-carboxylic acid
SMILESCc1ccc(-n2[nH]c(C)c(/N=N/c3c(O)cc(C(=O)O)c4ccccc34)c2=O)cc1C
InChIInChI=1S/C23H20N4O4/c1-12-8-9-15(10-13(12)2)27-22(29)20(14(3)26-27)24-25-21-17-7-5-4-6-16(17)18(23(30)31)11-19(21)28/h4-11,26,28H,1-3H3,(H,30,31)/b25-24+
InChIKeyLURWIRZFUJZCBM-OCOZRVBESA-N
XLogP5.06
TPSA120.04 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.44
LogP ≤ 55.06
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 4-[[2-(3,4-dimethylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]diazenyl]-3-hydroxynaphthalene-1-carboxylic acid?
The IUPAC name of 4-[[2-(3,4-dimethylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]diazenyl]-3-hydroxynaphthalene-1-carboxylic acid (CID 135487637) is 4-[[2-(3,4-dimethylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]diazenyl]-3-hydroxynaphthalene-1-carboxylic acid.
What is the SMILES notation for 4-[[2-(3,4-dimethylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]diazenyl]-3-hydroxynaphthalene-1-carboxylic acid?
The canonical SMILES for 4-[[2-(3,4-dimethylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]diazenyl]-3-hydroxynaphthalene-1-carboxylic acid is Cc1ccc(-n2[nH]c(C)c(/N=N/c3c(O)cc(C(=O)O)c4ccccc34)c2=O)cc1C.
What is the InChIKey of 4-[[2-(3,4-dimethylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]diazenyl]-3-hydroxynaphthalene-1-carboxylic acid?
The InChIKey is LURWIRZFUJZCBM-OCOZRVBESA-N. The full InChI is InChI=1S/C23H20N4O4/c1-12-8-9-15(10-13(12)2)27-22(29)20(14(3)26-27)24-25-21-17-7-5-4-6-16(17)18(23(30)31)11-19(21)28/h4-11,26,28H,1-3H3,(H,30,31)/b25-24+.
What are the key properties of 4-[[2-(3,4-dimethylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]diazenyl]-3-hydroxynaphthalene-1-carboxylic acid?
4-[[2-(3,4-dimethylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]diazenyl]-3-hydroxynaphthalene-1-carboxylic acid has a molecular weight of 416.44 g/mol, XLogP of 5.06, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(3,4-dimethylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]diazenyl]-3-hydroxynaphthalene-1-carboxylic acid is sourced from PubChem (CID 135487637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).