4-[4-[(2-hydroxy-5-methyl-3-nitrophenyl)diazenyl]-5-methyl-3-oxo-1H-pyrazol-2-yl]benzenesulfonic acid

C17H15N5O7S — CID 165360829

IUPAC4-[4-[(2-hydroxy-5-methyl-3-nitrophenyl)diazenyl]-5-methyl-3-oxo-1H-pyrazol-2-yl]benzenesulfonic acid
SMILESCc1cc(/N=N/c2c(C)[nH]n(-c3ccc(S(=O)(=O)O)cc3)c2=O)c(O)c([N+](=O)[O-])c1
InChIInChI=1S/C17H15N5O7S/c1-9-7-13(16(23)14(8-9)22(25)26)18-19-15-10(2)20-21(17(15)24)11-3-5-12(6-4-11)30(27,28)29/h3-8,20,23H,1-2H3,(H,27,28,29)/b19-18+
InChIKeyHQPAVHHQOYYHIO-VHEBQXMUSA-N
MW433.40 g/mol
LogP3.06
Rot. Bonds5

About 4-[4-[(2-hydroxy-5-methyl-3-nitrophenyl)diazenyl]-5-methyl-3-oxo-1H-pyrazol-2-yl]benzenesulfonic acid

4-[4-[(2-hydroxy-5-methyl-3-nitrophenyl)diazenyl]-5-methyl-3-oxo-1H-pyrazol-2-yl]benzenesulfonic acid (PubChem CID 165360829) has the molecular formula C17H15N5O7S and a molecular weight of 433.40 g/mol. Its IUPAC name is 4-[4-[(2-hydroxy-5-methyl-3-nitrophenyl)diazenyl]-5-methyl-3-oxo-1H-pyrazol-2-yl]benzenesulfonic acid.

Molecular Properties

Compound Name4-[4-[(2-hydroxy-5-methyl-3-nitrophenyl)diazenyl]-5-methyl-3-oxo-1H-pyrazol-2-yl]benzenesulfonic acid
PubChem CID165360829
Molecular FormulaC17H15N5O7S
Molecular Weight433.40 g/mol
Exact Mass433.07
IUPAC Name4-[4-[(2-hydroxy-5-methyl-3-nitrophenyl)diazenyl]-5-methyl-3-oxo-1H-pyrazol-2-yl]benzenesulfonic acid
SMILESCc1cc(/N=N/c2c(C)[nH]n(-c3ccc(S(=O)(=O)O)cc3)c2=O)c(O)c([N+](=O)[O-])c1
InChIInChI=1S/C17H15N5O7S/c1-9-7-13(16(23)14(8-9)22(25)26)18-19-15-10(2)20-21(17(15)24)11-3-5-12(6-4-11)30(27,28)29/h3-8,20,23H,1-2H3,(H,27,28,29)/b19-18+
InChIKeyHQPAVHHQOYYHIO-VHEBQXMUSA-N
XLogP3.06
TPSA180.25 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.40
LogP ≤ 53.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', '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-[4-[(2-hydroxy-5-methyl-3-nitrophenyl)diazenyl]-5-methyl-3-oxo-1H-pyrazol-2-yl]benzenesulfonic acid?
The IUPAC name of 4-[4-[(2-hydroxy-5-methyl-3-nitrophenyl)diazenyl]-5-methyl-3-oxo-1H-pyrazol-2-yl]benzenesulfonic acid (CID 165360829) is 4-[4-[(2-hydroxy-5-methyl-3-nitrophenyl)diazenyl]-5-methyl-3-oxo-1H-pyrazol-2-yl]benzenesulfonic acid.
What is the SMILES notation for 4-[4-[(2-hydroxy-5-methyl-3-nitrophenyl)diazenyl]-5-methyl-3-oxo-1H-pyrazol-2-yl]benzenesulfonic acid?
The canonical SMILES for 4-[4-[(2-hydroxy-5-methyl-3-nitrophenyl)diazenyl]-5-methyl-3-oxo-1H-pyrazol-2-yl]benzenesulfonic acid is Cc1cc(/N=N/c2c(C)[nH]n(-c3ccc(S(=O)(=O)O)cc3)c2=O)c(O)c([N+](=O)[O-])c1.
What is the InChIKey of 4-[4-[(2-hydroxy-5-methyl-3-nitrophenyl)diazenyl]-5-methyl-3-oxo-1H-pyrazol-2-yl]benzenesulfonic acid?
The InChIKey is HQPAVHHQOYYHIO-VHEBQXMUSA-N. The full InChI is InChI=1S/C17H15N5O7S/c1-9-7-13(16(23)14(8-9)22(25)26)18-19-15-10(2)20-21(17(15)24)11-3-5-12(6-4-11)30(27,28)29/h3-8,20,23H,1-2H3,(H,27,28,29)/b19-18+.
What are the key properties of 4-[4-[(2-hydroxy-5-methyl-3-nitrophenyl)diazenyl]-5-methyl-3-oxo-1H-pyrazol-2-yl]benzenesulfonic acid?
4-[4-[(2-hydroxy-5-methyl-3-nitrophenyl)diazenyl]-5-methyl-3-oxo-1H-pyrazol-2-yl]benzenesulfonic acid has a molecular weight of 433.40 g/mol, XLogP of 3.06, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(2-hydroxy-5-methyl-3-nitrophenyl)diazenyl]-5-methyl-3-oxo-1H-pyrazol-2-yl]benzenesulfonic acid is sourced from PubChem (CID 165360829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).