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

C23H22N4O6S — CID 135492894

IUPAC4-[[2-(3,4-dimethylphenyl)-5-ethoxy-3-oxo-1H-pyrazol-4-yl]diazenyl]-3-hydroxynaphthalene-1-sulfonic acid
SMILESCCOc1[nH]n(-c2ccc(C)c(C)c2)c(=O)c1/N=N/c1c(O)cc(S(=O)(=O)O)c2ccccc12
InChIInChI=1S/C23H22N4O6S/c1-4-33-22-21(23(29)27(26-22)15-10-9-13(2)14(3)11-15)25-24-20-17-8-6-5-7-16(17)19(12-18(20)28)34(30,31)32/h5-12,26,28H,4H2,1-3H3,(H,30,31,32)/b25-24+
InChIKeyHHVVPDDWMGQNJP-OCOZRVBESA-N
MW482.52 g/mol
LogP4.70
Rot. Bonds6

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

4-[[2-(3,4-dimethylphenyl)-5-ethoxy-3-oxo-1H-pyrazol-4-yl]diazenyl]-3-hydroxynaphthalene-1-sulfonic acid (PubChem CID 135492894) has the molecular formula C23H22N4O6S and a molecular weight of 482.52 g/mol. Its IUPAC name is 4-[[2-(3,4-dimethylphenyl)-5-ethoxy-3-oxo-1H-pyrazol-4-yl]diazenyl]-3-hydroxynaphthalene-1-sulfonic acid.

Molecular Properties

Compound Name4-[[2-(3,4-dimethylphenyl)-5-ethoxy-3-oxo-1H-pyrazol-4-yl]diazenyl]-3-hydroxynaphthalene-1-sulfonic acid
PubChem CID135492894
Molecular FormulaC23H22N4O6S
Molecular Weight482.52 g/mol
Exact Mass482.13
IUPAC Name4-[[2-(3,4-dimethylphenyl)-5-ethoxy-3-oxo-1H-pyrazol-4-yl]diazenyl]-3-hydroxynaphthalene-1-sulfonic acid
SMILESCCOc1[nH]n(-c2ccc(C)c(C)c2)c(=O)c1/N=N/c1c(O)cc(S(=O)(=O)O)c2ccccc12
InChIInChI=1S/C23H22N4O6S/c1-4-33-22-21(23(29)27(26-22)15-10-9-13(2)14(3)11-15)25-24-20-17-8-6-5-7-16(17)19(12-18(20)28)34(30,31)32/h5-12,26,28H,4H2,1-3H3,(H,30,31,32)/b25-24+
InChIKeyHHVVPDDWMGQNJP-OCOZRVBESA-N
XLogP4.70
TPSA146.34 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.52
LogP ≤ 54.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[2-(3,4-dimethylphenyl)-5-ethoxy-3-oxo-1H-pyrazol-4-yl]diazenyl]-3-hydroxynaphthalene-1-sulfonic acid?
The IUPAC name of 4-[[2-(3,4-dimethylphenyl)-5-ethoxy-3-oxo-1H-pyrazol-4-yl]diazenyl]-3-hydroxynaphthalene-1-sulfonic acid (CID 135492894) is 4-[[2-(3,4-dimethylphenyl)-5-ethoxy-3-oxo-1H-pyrazol-4-yl]diazenyl]-3-hydroxynaphthalene-1-sulfonic acid.
What is the SMILES notation for 4-[[2-(3,4-dimethylphenyl)-5-ethoxy-3-oxo-1H-pyrazol-4-yl]diazenyl]-3-hydroxynaphthalene-1-sulfonic acid?
The canonical SMILES for 4-[[2-(3,4-dimethylphenyl)-5-ethoxy-3-oxo-1H-pyrazol-4-yl]diazenyl]-3-hydroxynaphthalene-1-sulfonic acid is CCOc1[nH]n(-c2ccc(C)c(C)c2)c(=O)c1/N=N/c1c(O)cc(S(=O)(=O)O)c2ccccc12.
What is the InChIKey of 4-[[2-(3,4-dimethylphenyl)-5-ethoxy-3-oxo-1H-pyrazol-4-yl]diazenyl]-3-hydroxynaphthalene-1-sulfonic acid?
The InChIKey is HHVVPDDWMGQNJP-OCOZRVBESA-N. The full InChI is InChI=1S/C23H22N4O6S/c1-4-33-22-21(23(29)27(26-22)15-10-9-13(2)14(3)11-15)25-24-20-17-8-6-5-7-16(17)19(12-18(20)28)34(30,31)32/h5-12,26,28H,4H2,1-3H3,(H,30,31,32)/b25-24+.
What are the key properties of 4-[[2-(3,4-dimethylphenyl)-5-ethoxy-3-oxo-1H-pyrazol-4-yl]diazenyl]-3-hydroxynaphthalene-1-sulfonic acid?
4-[[2-(3,4-dimethylphenyl)-5-ethoxy-3-oxo-1H-pyrazol-4-yl]diazenyl]-3-hydroxynaphthalene-1-sulfonic acid has a molecular weight of 482.52 g/mol, XLogP of 4.70, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(3,4-dimethylphenyl)-5-ethoxy-3-oxo-1H-pyrazol-4-yl]diazenyl]-3-hydroxynaphthalene-1-sulfonic acid is sourced from PubChem (CID 135492894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).