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

C16H13N5O6S — CID 3109463

IUPAC4-[[5-methyl-2-(4-nitrophenyl)-3-oxo-1H-pyrazol-4-yl]diazenyl]benzenesulfonic acid
SMILESCc1[nH]n(-c2ccc([N+](=O)[O-])cc2)c(=O)c1/N=N/c1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C16H13N5O6S/c1-10-15(18-17-11-2-8-14(9-3-11)28(25,26)27)16(22)20(19-10)12-4-6-13(7-5-12)21(23)24/h2-9,19H,1H3,(H,25,26,27)/b18-17+
InChIKeyQXLYXSXGCIQYOS-ISLYRVAYSA-N
MW403.38 g/mol
LogP3.04
Rot. Bonds5

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

4-[[5-methyl-2-(4-nitrophenyl)-3-oxo-1H-pyrazol-4-yl]diazenyl]benzenesulfonic acid (PubChem CID 3109463) has the molecular formula C16H13N5O6S and a molecular weight of 403.38 g/mol. Its IUPAC name is 4-[[5-methyl-2-(4-nitrophenyl)-3-oxo-1H-pyrazol-4-yl]diazenyl]benzenesulfonic acid.

Molecular Properties

Compound Name4-[[5-methyl-2-(4-nitrophenyl)-3-oxo-1H-pyrazol-4-yl]diazenyl]benzenesulfonic acid
PubChem CID3109463
Molecular FormulaC16H13N5O6S
Molecular Weight403.38 g/mol
Exact Mass403.06
IUPAC Name4-[[5-methyl-2-(4-nitrophenyl)-3-oxo-1H-pyrazol-4-yl]diazenyl]benzenesulfonic acid
SMILESCc1[nH]n(-c2ccc([N+](=O)[O-])cc2)c(=O)c1/N=N/c1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C16H13N5O6S/c1-10-15(18-17-11-2-8-14(9-3-11)28(25,26)27)16(22)20(19-10)12-4-6-13(7-5-12)21(23)24/h2-9,19H,1H3,(H,25,26,27)/b18-17+
InChIKeyQXLYXSXGCIQYOS-ISLYRVAYSA-N
XLogP3.04
TPSA160.02 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.38
LogP ≤ 53.04
H-Bond Donors ≤ 52
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': '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-[[5-methyl-2-(4-nitrophenyl)-3-oxo-1H-pyrazol-4-yl]diazenyl]benzenesulfonic acid?
The IUPAC name of 4-[[5-methyl-2-(4-nitrophenyl)-3-oxo-1H-pyrazol-4-yl]diazenyl]benzenesulfonic acid (CID 3109463) is 4-[[5-methyl-2-(4-nitrophenyl)-3-oxo-1H-pyrazol-4-yl]diazenyl]benzenesulfonic acid.
What is the SMILES notation for 4-[[5-methyl-2-(4-nitrophenyl)-3-oxo-1H-pyrazol-4-yl]diazenyl]benzenesulfonic acid?
The canonical SMILES for 4-[[5-methyl-2-(4-nitrophenyl)-3-oxo-1H-pyrazol-4-yl]diazenyl]benzenesulfonic acid is Cc1[nH]n(-c2ccc([N+](=O)[O-])cc2)c(=O)c1/N=N/c1ccc(S(=O)(=O)O)cc1.
What is the InChIKey of 4-[[5-methyl-2-(4-nitrophenyl)-3-oxo-1H-pyrazol-4-yl]diazenyl]benzenesulfonic acid?
The InChIKey is QXLYXSXGCIQYOS-ISLYRVAYSA-N. The full InChI is InChI=1S/C16H13N5O6S/c1-10-15(18-17-11-2-8-14(9-3-11)28(25,26)27)16(22)20(19-10)12-4-6-13(7-5-12)21(23)24/h2-9,19H,1H3,(H,25,26,27)/b18-17+.
What are the key properties of 4-[[5-methyl-2-(4-nitrophenyl)-3-oxo-1H-pyrazol-4-yl]diazenyl]benzenesulfonic acid?
4-[[5-methyl-2-(4-nitrophenyl)-3-oxo-1H-pyrazol-4-yl]diazenyl]benzenesulfonic acid has a molecular weight of 403.38 g/mol, XLogP of 3.04, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-methyl-2-(4-nitrophenyl)-3-oxo-1H-pyrazol-4-yl]diazenyl]benzenesulfonic acid is sourced from PubChem (CID 3109463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).