4-[[2-(4-tert-butylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]diazenyl]-3-hydroxynaphthalene-1-sulfonic acid

C24H24N4O5S — CID 135525448

IUPAC4-[[2-(4-tert-butylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]diazenyl]-3-hydroxynaphthalene-1-sulfonic acid
SMILESCc1[nH]n(-c2ccc(C(C)(C)C)cc2)c(=O)c1/N=N/c1c(O)cc(S(=O)(=O)O)c2ccccc12
InChIInChI=1S/C24H24N4O5S/c1-14-21(23(30)28(27-14)16-11-9-15(10-12-16)24(2,3)4)25-26-22-18-8-6-5-7-17(18)20(13-19(22)29)34(31,32)33/h5-13,27,29H,1-4H3,(H,31,32,33)/b26-25+
InChIKeyQKGAMFPCEGTHIJ-OCEACIFDSA-N
MW480.55 g/mol
LogP5.29
Rot. Bonds4

About 4-[[2-(4-tert-butylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]diazenyl]-3-hydroxynaphthalene-1-sulfonic acid

4-[[2-(4-tert-butylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]diazenyl]-3-hydroxynaphthalene-1-sulfonic acid (PubChem CID 135525448) has the molecular formula C24H24N4O5S and a molecular weight of 480.55 g/mol. Its IUPAC name is 4-[[2-(4-tert-butylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]diazenyl]-3-hydroxynaphthalene-1-sulfonic acid.

Molecular Properties

Compound Name4-[[2-(4-tert-butylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]diazenyl]-3-hydroxynaphthalene-1-sulfonic acid
PubChem CID135525448
Molecular FormulaC24H24N4O5S
Molecular Weight480.55 g/mol
Exact Mass480.15
IUPAC Name4-[[2-(4-tert-butylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]diazenyl]-3-hydroxynaphthalene-1-sulfonic acid
SMILESCc1[nH]n(-c2ccc(C(C)(C)C)cc2)c(=O)c1/N=N/c1c(O)cc(S(=O)(=O)O)c2ccccc12
InChIInChI=1S/C24H24N4O5S/c1-14-21(23(30)28(27-14)16-11-9-15(10-12-16)24(2,3)4)25-26-22-18-8-6-5-7-17(18)20(13-19(22)29)34(31,32)33/h5-13,27,29H,1-4H3,(H,31,32,33)/b26-25+
InChIKeyQKGAMFPCEGTHIJ-OCEACIFDSA-N
XLogP5.29
TPSA137.11 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.55
LogP ≤ 55.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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-(4-tert-butylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]diazenyl]-3-hydroxynaphthalene-1-sulfonic acid?
The IUPAC name of 4-[[2-(4-tert-butylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]diazenyl]-3-hydroxynaphthalene-1-sulfonic acid (CID 135525448) is 4-[[2-(4-tert-butylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]diazenyl]-3-hydroxynaphthalene-1-sulfonic acid.
What is the SMILES notation for 4-[[2-(4-tert-butylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]diazenyl]-3-hydroxynaphthalene-1-sulfonic acid?
The canonical SMILES for 4-[[2-(4-tert-butylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]diazenyl]-3-hydroxynaphthalene-1-sulfonic acid is Cc1[nH]n(-c2ccc(C(C)(C)C)cc2)c(=O)c1/N=N/c1c(O)cc(S(=O)(=O)O)c2ccccc12.
What is the InChIKey of 4-[[2-(4-tert-butylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]diazenyl]-3-hydroxynaphthalene-1-sulfonic acid?
The InChIKey is QKGAMFPCEGTHIJ-OCEACIFDSA-N. The full InChI is InChI=1S/C24H24N4O5S/c1-14-21(23(30)28(27-14)16-11-9-15(10-12-16)24(2,3)4)25-26-22-18-8-6-5-7-17(18)20(13-19(22)29)34(31,32)33/h5-13,27,29H,1-4H3,(H,31,32,33)/b26-25+.
What are the key properties of 4-[[2-(4-tert-butylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]diazenyl]-3-hydroxynaphthalene-1-sulfonic acid?
4-[[2-(4-tert-butylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]diazenyl]-3-hydroxynaphthalene-1-sulfonic acid has a molecular weight of 480.55 g/mol, XLogP of 5.29, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(4-tert-butylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]diazenyl]-3-hydroxynaphthalene-1-sulfonic acid is sourced from PubChem (CID 135525448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).